(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C35H62O2 — CID 142411432

IUPAC(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCOCCC(C)(C)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C35H62O2/c1-9-22-36-23-21-33(5,6)37-28-17-19-34(7)27(24-28)13-14-29-31-16-15-30(26(4)12-10-11-25(2)3)35(31,8)20-18-32(29)34/h13,25-26,28-32H,9-12,14-24H2,1-8H3/t26-,28+,29?,30-,31?,32?,34+,35-/m1/s1
InChIKeyYUGUBYWFXSOUBX-VVADNRIUSA-N
MW514.88 g/mol
LogP10.01
Rot. Bonds12

About (3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 142411432) has the molecular formula C35H62O2 and a molecular weight of 514.88 g/mol. Its IUPAC name is (3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID142411432
Molecular FormulaC35H62O2
Molecular Weight514.88 g/mol
Exact Mass514.47
IUPAC Name(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCOCCC(C)(C)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C35H62O2/c1-9-22-36-23-21-33(5,6)37-28-17-19-34(7)27(24-28)13-14-29-31-16-15-30(26(4)12-10-11-25(2)3)35(31,8)20-18-32(29)34/h13,25-26,28-32H,9-12,14-24H2,1-8H3/t26-,28+,29?,30-,31?,32?,34+,35-/m1/s1
InChIKeyYUGUBYWFXSOUBX-VVADNRIUSA-N
XLogP10.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.88
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3S,9S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 135251296
(3S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 122664377
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99573198
(3S,17R)-3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 146397339
3-[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-methylbutoxy]-3-methyl-1-(methylamino)butan-2-one
CID 155049092
(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58232681
(8S,9S,10R,13R,14S,17R)-3-ethoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22808668
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(3-methylbutoxy)-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99567735
3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91692095
(3S,10R,13R)-3-(2-ethoxyethoxy)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143516950
ethane;3-ethoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 145294859
(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 167511337

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 142411432) is (3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCCOCCC(C)(C)O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.
What is the InChIKey of (3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is YUGUBYWFXSOUBX-VVADNRIUSA-N. The full InChI is InChI=1S/C35H62O2/c1-9-22-36-23-21-33(5,6)37-28-17-19-34(7)27(24-28)13-14-29-31-16-15-30(26(4)12-10-11-25(2)3)35(31,8)20-18-32(29)34/h13,25-26,28-32H,9-12,14-24H2,1-8H3/t26-,28+,29?,30-,31?,32?,34+,35-/m1/s1.
What are the key properties of (3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 514.88 g/mol, XLogP of 10.01, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(2-methyl-4-propoxybutan-2-yl)oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 142411432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).