(3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C22H36O2 — CID 135279676

IUPAC(3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCCC[C@H]1[C@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C22H36O2/c1-4-5-15-17-7-6-14-16-8-9-20(24)22(16,3)12-10-18(14)21(17,2)13-11-19(15)23/h14-19,23H,4-13H2,1-3H3/t14-,15+,16-,17-,18-,19+,21-,22-/m0/s1
InChIKeyPFWSOHNAXBXCJK-UOUDCZANSA-N
MW332.53 g/mol
LogP4.99
Rot. Bonds2

About (3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 135279676) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID135279676
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCCC[C@H]1[C@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C22H36O2/c1-4-5-15-17-7-6-14-16-8-9-20(24)22(16,3)12-10-18(14)21(17,2)13-11-19(15)23/h14-19,23H,4-13H2,1-3H3/t14-,15+,16-,17-,18-,19+,21-,22-/m0/s1
InChIKeyPFWSOHNAXBXCJK-UOUDCZANSA-N
XLogP4.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 138564515
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
(3R,5R,8R,9S,10R,13S,14S)-4-chloro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14299629
5-hydroxy-4-(2-hydroxyethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 145417396
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(1R,2S,5S,7R,8S,11S,12R,16R)-2,16-dimethyl-6-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one
CID 90350213
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 135279676) is (3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CCC[C@H]1[C@H](O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is PFWSOHNAXBXCJK-UOUDCZANSA-N. The full InChI is InChI=1S/C22H36O2/c1-4-5-15-17-7-6-14-16-8-9-20(24)22(16,3)12-10-18(14)21(17,2)13-11-19(15)23/h14-19,23H,4-13H2,1-3H3/t14-,15+,16-,17-,18-,19+,21-,22-/m0/s1.
What are the key properties of (3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 332.53 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 135279676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).