(3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C30H52O — CID 163058160

IUPAC(3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCC(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC)C[C@@H]1CC3)C(C)C
InChIInChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h20-24,26-27H,8-19H2,1-7H3/t21-,22?,23+,24+,26-,27+,29+,30-/m1/s1
InChIKeyKRGOSJZEIIWSOZ-SNUFNBCJSA-N
MW428.75 g/mol
LogP8.82
Rot. Bonds7

About (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 163058160) has the molecular formula C30H52O and a molecular weight of 428.75 g/mol. Its IUPAC name is (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID163058160
Molecular FormulaC30H52O
Molecular Weight428.75 g/mol
Exact Mass428.40
IUPAC Name(3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCC(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC)C[C@@H]1CC3)C(C)C
InChIInChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h20-24,26-27H,8-19H2,1-7H3/t21-,22?,23+,24+,26-,27+,29+,30-/m1/s1
InChIKeyKRGOSJZEIIWSOZ-SNUFNBCJSA-N
XLogP8.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.75
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 73228406
(10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91488975
17-(5-ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 74052191
[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 163028703
(3S,10S,13R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142158673
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
10,13-dimethyl-17-(4-propan-2-ylsulfanylbutan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71591013
[(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 14015160
(3S,5S,10S,13R,14R,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 45269391
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyloct-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141001818
[(3S,5S,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91753720

Frequently Asked Questions

What is the IUPAC name of (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 163058160) is (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCC(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC)C[C@@H]1CC3)C(C)C.
What is the InChIKey of (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is KRGOSJZEIIWSOZ-SNUFNBCJSA-N. The full InChI is InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h20-24,26-27H,8-19H2,1-7H3/t21-,22?,23+,24+,26-,27+,29+,30-/m1/s1.
What are the key properties of (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 428.75 g/mol, XLogP of 8.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 163058160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).