(3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

C24H34O3 — CID 11245679

IUPAC(3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@]12CC[C@H](C3=CCCC3)CC1=CC(=O)C1C2CC[C@@]2(C)C1C[C@@H](O)[C@@H]2O
InChIInChI=1S/C24H34O3/c1-23-9-7-15(14-5-3-4-6-14)11-16(23)12-19(25)21-17(23)8-10-24(2)18(21)13-20(26)22(24)27/h5,12,15,17-18,20-22,26-27H,3-4,6-11,13H2,1-2H3/t15-,17?,18?,20+,21?,22-,23-,24-/m0/s1
InChIKeyWYHIFLROHPCRPJ-LJVNNNHXSA-N
MW370.53 g/mol
LogP4.19
Rot. Bonds1

About (3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

(3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 11245679) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
PubChem CID11245679
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
SMILESC[C@]12CC[C@H](C3=CCCC3)CC1=CC(=O)C1C2CC[C@@]2(C)C1C[C@@H](O)[C@@H]2O
InChIInChI=1S/C24H34O3/c1-23-9-7-15(14-5-3-4-6-14)11-16(23)12-19(25)21-17(23)8-10-24(2)18(21)13-20(26)22(24)27/h5,12,15,17-18,20-22,26-27H,3-4,6-11,13H2,1-2H3/t15-,17?,18?,20+,21?,22-,23-,24-/m0/s1
InChIKeyWYHIFLROHPCRPJ-LJVNNNHXSA-N
XLogP4.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445143
(8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 69445856
(8R,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 25112725
(3S,10R,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23427463
CID 162251197
CID 162251197
(3R,8R,10R,13S,14S)-3,10,13-trimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 25154197
(3S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23425654
17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one;sulfuric acid
CID 69348453
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-one
CID 87650456
(3S,10R,13S)-3-methoxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11472559
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929
(1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one
CID 99576145

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one (CID 11245679) is (3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one is C[C@]12CC[C@H](C3=CCCC3)CC1=CC(=O)C1C2CC[C@@]2(C)C1C[C@@H](O)[C@@H]2O.
What is the InChIKey of (3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is WYHIFLROHPCRPJ-LJVNNNHXSA-N. The full InChI is InChI=1S/C24H34O3/c1-23-9-7-15(14-5-3-4-6-14)11-16(23)12-19(25)21-17(23)8-10-24(2)18(21)13-20(26)22(24)27/h5,12,15,17-18,20-22,26-27H,3-4,6-11,13H2,1-2H3/t15-,17?,18?,20+,21?,22-,23-,24-/m0/s1.
What are the key properties of (3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one?
(3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 370.53 g/mol, XLogP of 4.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,16R,17R)-3-(cyclopenten-1-yl)-16,17-dihydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 11245679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).