Chemical identity

(6S,8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

CAS not listed · C22H30O5

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-48685
PubChem CID6400916
Name(6S,8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CAS RNNot listed
Molecular formulaC22H30O5
Molecular weight374.5 g/mol
IUPAC name(6S,8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
InChIKeyVHRSUDSXCMQTMA-RRQCTPSPSA-N

02Structure identifiers

2D structurePubChem CID 6400916
2D structure: (6S,8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Structure of (6S,8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one. LazyChem record. Source identity: PubChem CID 6400916. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC22H30O5
InChIKeyVHRSUDSXCMQTMA-RRQCTPSPSA-N
Ring count4
Defined stereocentres7
Unassigned stereocentres1
SMILESC[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(CC([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
InChIInChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17?,19+,20-,21-,22-/m0/s1

03Stereochemistry

The published structure contains 7 defined and 1 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres72D structure
Unassigned stereocentres12D structure
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 256Before symmetry reduction

Published same-connectivity configurations

3 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESNo CAS number is available for an exact comparison. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

No parent compound is listed.

Other names

No synonyms are listed.

Related records from the same parent family

No related records are linked by parent name.

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources