(2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C29H46O2 — CID 125032088

IUPAC(2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)/C(=C\O)C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-22-15-27(31)21(17-30)16-29(22,6)26(23)13-14-28(24,25)5/h10,17-20,22,24-26,30H,7-9,11-16H2,1-6H3/b21-17-/t19-,20+,22-,24-,25+,26-,28+,29-/m0/s1
InChIKeyUXGWFWJQNSRBBQ-QQABTQGOSA-N
MW426.69 g/mol
LogP7.89
Rot. Bonds5

About (2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 125032088) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID125032088
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name(2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)/C(=C\O)C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-22-15-27(31)21(17-30)16-29(22,6)26(23)13-14-28(24,25)5/h10,17-20,22,24-26,30H,7-9,11-16H2,1-6H3/b21-17-/t19-,20+,22-,24-,25+,26-,28+,29-/m0/s1
InChIKeyUXGWFWJQNSRBBQ-QQABTQGOSA-N
XLogP7.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(3aS,3bS,5aR,6R,8aR,10aS)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,10,10a-decahydro-1H-indeno[5,4-e]inden-2-one
CID 93232982
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125035378
(9R,10S,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 141108940
17-(5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143437932
(2R,3S,6R)-6-[(9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptan-1-ol
CID 141300167
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10694621
2-[(3S,3aS,5aS,6S,7S,9bS)-6-(carboxymethyl)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,6-dimethyl-2,3,4,5,5a,7,8,9b-octahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 125031985
10,13-dimethyl-17-[(Z)-5-propan-2-ylhept-5-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 157010203
(2Z,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101473094

Frequently Asked Questions

What is the IUPAC name of (2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 125032088) is (2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)/C(=C\O)C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UXGWFWJQNSRBBQ-QQABTQGOSA-N. The full InChI is InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-22-15-27(31)21(17-30)16-29(22,6)26(23)13-14-28(24,25)5/h10,17-20,22,24-26,30H,7-9,11-16H2,1-6H3/b21-17-/t19-,20+,22-,24-,25+,26-,28+,29-/m0/s1.
What are the key properties of (2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 426.69 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 125032088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).