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

C22H32O3 — CID 126968889

IUPAC(8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CC(=CO)C1=O
InChIInChI=1S/C22H32O3/c1-13-16-6-5-15-17(20(16,2)11-14(12-23)19(13)24)7-9-21(3)18(15)8-10-22(21,4)25/h12,15,17-18,23,25H,5-11H2,1-4H3/t15-,17-,18-,20-,21-,22-/m0/s1
InChIKeyTTXFXDNREBBNTM-LQUXNCDFSA-N
MW344.50 g/mol
LogP4.71
Rot. Bonds

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

(8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 126968889) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID126968889
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CC(=CO)C1=O
InChIInChI=1S/C22H32O3/c1-13-16-6-5-15-17(20(16,2)11-14(12-23)19(13)24)7-9-21(3)18(15)8-10-22(21,4)25/h12,15,17-18,23,25H,5-11H2,1-4H3/t15-,17-,18-,20-,21-,22-/m0/s1
InChIKeyTTXFXDNREBBNTM-LQUXNCDFSA-N
XLogP4.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.71
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

(2Z,5S,6S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 169442277
(2Z,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99575088
(2E,5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903414
(2Z)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3034293
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
(8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 7213717
(2R,8R,9S,10R,13R,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11890293
(8R,9S,10R,13S,14S,17R)-17-acetyl-4-amino-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15291378
(8R,9S,10R,13S,14S,17S)-4-chloro-10,13,17-trimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71314774
(5S,8S,9S,10R,13S,14S,17S)-17-hydroxy-13,17-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 88801569
(17S)-17-hydroxy-4,4,10,13,17-pentamethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 117066143
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 126968889) is (8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC1=C2CC[C@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)CC(=CO)C1=O.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is TTXFXDNREBBNTM-LQUXNCDFSA-N. The full InChI is InChI=1S/C22H32O3/c1-13-16-6-5-15-17(20(16,2)11-14(12-23)19(13)24)7-9-21(3)18(15)8-10-22(21,4)25/h12,15,17-18,23,25H,5-11H2,1-4H3/t15-,17-,18-,20-,21-,22-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 344.50 g/mol, XLogP of 4.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 126968889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).