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

C27H44O2 — CID 170100403

IUPAC(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H44O2/c1-6-27(29)16-15-25(4)20(17-27)9-10-21-23-12-11-22(18(2)7-8-19(3)28)26(23,5)14-13-24(21)25/h9,18,21-24,29H,6-8,10-17H2,1-5H3/t18-,21+,22-,23+,24+,25+,26-,27+/m1/s1
InChIKeyOMRKJRNBGYXVFR-DCIFWVQBSA-N
MW400.65 g/mol
LogP6.71
Rot. Bonds5

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

(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one (PubChem CID 170100403) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one.

Molecular Properties

Compound Name(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
PubChem CID170100403
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
SMILESCC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C27H44O2/c1-6-27(29)16-15-25(4)20(17-27)9-10-21-23-12-11-22(18(2)7-8-19(3)28)26(23,5)14-13-24(21)25/h9,18,21-24,29H,6-8,10-17H2,1-5H3/t18-,21+,22-,23+,24+,25+,26-,27+/m1/s1
InChIKeyOMRKJRNBGYXVFR-DCIFWVQBSA-N
XLogP6.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(4R)-4-[(3S,8S,9S,13R,14S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 142332654
(4R)-4-[(3S,8S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanal
CID 134451928
(4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
CID 145230776
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-pyridin-2-ylpentan-1-one
CID 162495506
ethane;(5R)-5-[(3S)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexanal
CID 145230552
(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 176721043
methyl 4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperazine-1-carboxylate
CID 170306320
3-ethyl-10,13-dimethyl-17-(6,6,6-trifluoro-5-hydroxyhexan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 123158715
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-10,13-dimethyl-17-[(2R)-5-(oxan-4-yl)pentan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 135212163
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-6-(4-hydroxybutoxy)hexan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146233879
(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-16,16-dideuterio-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 176721058
(3S,8S,9S,10R,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-hydroxy-4-methylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134455004

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one?
The IUPAC name of (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one (CID 170100403) is (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one.
What is the SMILES notation for (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one?
The canonical SMILES for (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one is CC[C@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(C)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one?
The InChIKey is OMRKJRNBGYXVFR-DCIFWVQBSA-N. The full InChI is InChI=1S/C27H44O2/c1-6-27(29)16-15-25(4)20(17-27)9-10-21-23-12-11-22(18(2)7-8-19(3)28)26(23,5)14-13-24(21)25/h9,18,21-24,29H,6-8,10-17H2,1-5H3/t18-,21+,22-,23+,24+,25+,26-,27+/m1/s1.
What are the key properties of (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one?
(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one has a molecular weight of 400.65 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one is sourced from PubChem (CID 170100403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).