(7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C20H28O2 — CID 90907884

IUPAC(7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2=C(CCC(=O)C2)C2C1C1=CC[C@H](O)[C@@]1(C)C[C@@H]2C
InChIInChI=1S/C20H28O2/c1-11-8-13-9-14(21)4-5-15(13)18-12(2)10-20(3)16(19(11)18)6-7-17(20)22/h6,11-12,17-19,22H,4-5,7-10H2,1-3H3/t11-,12+,17+,18?,19?,20+/m1/s1
InChIKeyRIDSIECKPKEBLZ-LQNZEJBMSA-N
MW300.44 g/mol
LogP4.05
Rot. Bonds

About (7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 90907884) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID90907884
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2=C(CCC(=O)C2)C2C1C1=CC[C@H](O)[C@@]1(C)C[C@@H]2C
InChIInChI=1S/C20H28O2/c1-11-8-13-9-14(21)4-5-15(13)18-12(2)10-20(3)16(19(11)18)6-7-17(20)22/h6,11-12,17-19,22H,4-5,7-10H2,1-3H3/t11-,12+,17+,18?,19?,20+/m1/s1
InChIKeyRIDSIECKPKEBLZ-LQNZEJBMSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-butylcyclohexane-1-carboxylate
CID 91479437
(7R,8R,9S,11R,13S,14S,15R,17R)-17-ethynyl-11,15,17-trihydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 42613213
(7R,8R,9S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163723032
(7R,13S)-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70793162
(7R,8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124519220
calcium;(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;hydride
CID 173181448
(8R,9R,10R,13S)-7-ethenyl-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70168593
17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 623676
(8R,9S,13S,14S)-17-hydroxy-13-methyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57180602
[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] undecanoate
CID 91533709
(1R,2R,4S,6S,7R,10S,18R)-6-(2-hydroxyethyl)-7,18-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadec-11(16)-en-14-one
CID 131724378
[(7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 102041884

Frequently Asked Questions

What is the IUPAC name of (7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 90907884) is (7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@H]1CC2=C(CCC(=O)C2)C2C1C1=CC[C@H](O)[C@@]1(C)C[C@@H]2C.
What is the InChIKey of (7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is RIDSIECKPKEBLZ-LQNZEJBMSA-N. The full InChI is InChI=1S/C20H28O2/c1-11-8-13-9-14(21)4-5-15(13)18-12(2)10-20(3)16(19(11)18)6-7-17(20)22/h6,11-12,17-19,22H,4-5,7-10H2,1-3H3/t11-,12+,17+,18?,19?,20+/m1/s1.
What are the key properties of (7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 300.44 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S,13S,17S)-17-hydroxy-7,11,13-trimethyl-2,4,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90907884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).