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

C20H30O2 — CID 70436188

IUPAC(8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](O)C[C@@]4(C)CC[C@@H]32)CC1=O
InChIInChI=1S/C20H30O2/c1-12-10-20(3)13(8-18(12)22)4-5-15-16(20)6-7-19(2)11-14(21)9-17(15)19/h4,12,14-17,21H,5-11H2,1-3H3/t12?,14-,15-,16+,17+,19-,20+/m1/s1
InChIKeyBZSKNJMRFAUXTO-AFELRIEHSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds

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

(8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70436188) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID70436188
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](O)C[C@@]4(C)CC[C@@H]32)CC1=O
InChIInChI=1S/C20H30O2/c1-12-10-20(3)13(8-18(12)22)4-5-15-16(20)6-7-19(2)11-14(21)9-17(15)19/h4,12,14-17,21H,5-11H2,1-3H3/t12?,14-,15-,16+,17+,19-,20+/m1/s1
InChIKeyBZSKNJMRFAUXTO-AFELRIEHSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 56980033
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(8R,9R,10R,13S,14S)-3-hydroxy-1,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 57254931
8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
CID 21028950
(8R,9R,10S,13R,14R,16S)-10,16-dihydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124919444
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(3S,8S,9S,10R,13S,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 162918626
(8S,9S,10R,13R,14S,17S)-2-chloro-17-ethyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70563231
(3S,8R,9S,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 118453840
(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868906
(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868904

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 70436188) is (8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC1C[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](O)C[C@@]4(C)CC[C@@H]32)CC1=O.
What is the InChIKey of (8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BZSKNJMRFAUXTO-AFELRIEHSA-N. The full InChI is InChI=1S/C20H30O2/c1-12-10-20(3)13(8-18(12)22)4-5-15-16(20)6-7-19(2)11-14(21)9-17(15)19/h4,12,14-17,21H,5-11H2,1-3H3/t12?,14-,15-,16+,17+,19-,20+/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 302.46 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70436188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).