(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C44H58O4 — CID 10508458

IUPAC(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOc1ccc(C(OCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H58O4/c1-30(39-21-22-40-38-20-15-34-29-35(45)23-26-42(34,2)41(38)24-27-43(39,40)3)25-28-48-44(31-9-7-6-8-10-31,32-11-16-36(46-4)17-12-32)33-13-18-37(47-5)19-14-33/h6-14,16-19,30,34-35,38-41,45H,15,20-29H2,1-5H3/t30-,34?,35+,38+,39-,40+,41+,42+,43-/m1/s1
InChIKeyKDPFKYMTZIPHLW-FTVTTZPVSA-N
MW650.94 g/mol
LogP10.06
Rot. Bonds10

About (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 10508458) has the molecular formula C44H58O4 and a molecular weight of 650.94 g/mol. Its IUPAC name is (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID10508458
Molecular FormulaC44H58O4
Molecular Weight650.94 g/mol
Exact Mass650.43
IUPAC Name(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCOc1ccc(C(OCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C44H58O4/c1-30(39-21-22-40-38-20-15-34-29-35(45)23-26-42(34,2)41(38)24-27-43(39,40)3)25-28-48-44(31-9-7-6-8-10-31,32-11-16-36(46-4)17-12-32)33-13-18-37(47-5)19-14-33/h6-14,16-19,30,34-35,38-41,45H,15,20-29H2,1-5H3/t30-,34?,35+,38+,39-,40+,41+,42+,43-/m1/s1
InChIKeyKDPFKYMTZIPHLW-FTVTTZPVSA-N
XLogP10.06
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.94
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate
CID 140525643
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507
(3S,5S,10S,13R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424997
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151305024
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139376751
(3S,9S,13R,14S,17R)-17-[(2R)-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163531547
methyl 2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-phenylpropanoate
CID 78130340
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53393619
4-[(3R,5R,9S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70834894
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 6604247
(4R)-4-[(3S,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155152908

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 10508458) is (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is COc1ccc(C(OCC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is KDPFKYMTZIPHLW-FTVTTZPVSA-N. The full InChI is InChI=1S/C44H58O4/c1-30(39-21-22-40-38-20-15-34-29-35(45)23-26-42(34,2)41(38)24-27-43(39,40)3)25-28-48-44(31-9-7-6-8-10-31,32-11-16-36(46-4)17-12-32)33-13-18-37(47-5)19-14-33/h6-14,16-19,30,34-35,38-41,45H,15,20-29H2,1-5H3/t30-,34?,35+,38+,39-,40+,41+,42+,43-/m1/s1.
What are the key properties of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 650.94 g/mol, XLogP of 10.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 10508458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).