(5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C21H32O3 — CID 70183614

IUPAC(5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(=CO)C(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-12-4-7-16-14-6-5-13-10-18(23)15(11-22)19(24)21(13,3)17(14)8-9-20(12,16)2/h11-14,16-17,19,22,24H,4-10H2,1-3H3/t12?,13-,14-,16-,17-,19?,20+,21-/m0/s1
InChIKeyBMSLBXUUWUYFAY-MFNFPULOSA-N
MW332.48 g/mol
LogP4.26
Rot. Bonds

About (5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70183614) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70183614
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(=CO)C(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O3/c1-12-4-7-16-14-6-5-13-10-18(23)15(11-22)19(24)21(13,3)17(14)8-9-20(12,16)2/h11-14,16-17,19,22,24H,4-10H2,1-3H3/t12?,13-,14-,16-,17-,19?,20+,21-/m0/s1
InChIKeyBMSLBXUUWUYFAY-MFNFPULOSA-N
XLogP4.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,8R,9S,10S,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 51066539
(1S,5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11869653
(1R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99568066
(3S,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130339185
(8R,9S,10R,13S,14S,17S)-1-ethenyl-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 174483993
(5S,8R,9S,10S,13S,14S)-17-hydroxy-10,13-dimethyl-2-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22817976
(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;(3R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;(3S,5R,8S,9S,10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 160852709
(1S,2S,11S,12S,15S,16S)-15-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
CID 22793101
(8R,9R,10S,13S,14S)-2-(hydroxymethylidene)-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 173240647
(8R,9R,10S,13S,14S)-17-hydroxy-2,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57495132
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70183614) is (5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(=CO)C(O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is BMSLBXUUWUYFAY-MFNFPULOSA-N. The full InChI is InChI=1S/C21H32O3/c1-12-4-7-16-14-6-5-13-10-18(23)15(11-22)19(24)21(13,3)17(14)8-9-20(12,16)2/h11-14,16-17,19,22,24H,4-10H2,1-3H3/t12?,13-,14-,16-,17-,19?,20+,21-/m0/s1.
What are the key properties of (5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 332.48 g/mol, XLogP of 4.26, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70183614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).