[(3S,5S,8S)-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] 2,2-dimethylpropanoate

C32H56O2 — CID 177101509

IUPAC[(3S,5S,8S)-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] 2,2-dimethylpropanoate
SMILESCC(C)CCC[C@@H](C)C1CCC2[C@H]3CC[C@H]4C[C@@H](OC(=O)C(C)(C)C)CCC4(C)C3CCC21C
InChIInChI=1S/C32H56O2/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(34-29(33)30(4,5)6)16-18-31(23,7)28(25)17-19-32(26,27)8/h21-28H,9-20H2,1-8H3/t22-,23+,24+,25-,26?,27?,28?,31?,32?/m1/s1
InChIKeyXFXLWXDMHKWJQY-QRGALHNUSA-N
MW472.80 g/mol
LogP9.07
Rot. Bonds6

About [(3S,5S,8S)-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] 2,2-dimethylpropanoate

[(3S,5S,8S)-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] 2,2-dimethylpropanoate (PubChem CID 177101509) has the molecular formula C32H56O2 and a molecular weight of 472.80 g/mol. Its IUPAC name is [(3S,5S,8S)-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] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,5S,8S)-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] 2,2-dimethylpropanoate
PubChem CID177101509
Molecular FormulaC32H56O2
Molecular Weight472.80 g/mol
Exact Mass472.43
IUPAC Name[(3S,5S,8S)-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] 2,2-dimethylpropanoate
SMILESCC(C)CCC[C@@H](C)C1CCC2[C@H]3CC[C@H]4C[C@@H](OC(=O)C(C)(C)C)CCC4(C)C3CCC21C
InChIInChI=1S/C32H56O2/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(34-29(33)30(4,5)6)16-18-31(23,7)28(25)17-19-32(26,27)8/h21-28H,9-20H2,1-8H3/t22-,23+,24+,25-,26?,27?,28?,31?,32?/m1/s1
InChIKeyXFXLWXDMHKWJQY-QRGALHNUSA-N
XLogP9.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3S,5S,8S)-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] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,10S,13R)-3-(3,3-dimethylbut-1-en-2-yloxy)-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]phenanthrene
CID 122575695
[10,13-dimethyl-17-(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] carbamate
CID 77498179
[(3S,5S)-10,13-dimethyl-17-(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] 2-methylpropanoate
CID 174031130
[(3S,8R,10S,13R,17R)-10,13-dimethyl-17-(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] 2-methylsulfanylacetate
CID 90180495
[10,13-dimethyl-17-(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] octanoate
CID 5249247
[(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] hexadecanoate
CID 69167328
[(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] 3,3,4,4,4-pentafluorobutanoate
CID 13409219
[(3R,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] hydrogen sulfate
CID 99594443
(3S,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-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]phenanthrene
CID 129265240
azane;[(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] hydrogen sulfate
CID 175821433
[(3S,5R,10S,13R,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] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 10165928
[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-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] methanesulfonate
CID 99571551

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8S)-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] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,5S,8S)-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] 2,2-dimethylpropanoate (CID 177101509) is [(3S,5S,8S)-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] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,5S,8S)-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] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,5S,8S)-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] 2,2-dimethylpropanoate is CC(C)CCC[C@@H](C)C1CCC2[C@H]3CC[C@H]4C[C@@H](OC(=O)C(C)(C)C)CCC4(C)C3CCC21C.
What is the InChIKey of [(3S,5S,8S)-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] 2,2-dimethylpropanoate?
The InChIKey is XFXLWXDMHKWJQY-QRGALHNUSA-N. The full InChI is InChI=1S/C32H56O2/c1-21(2)10-9-11-22(3)26-14-15-27-25-13-12-23-20-24(34-29(33)30(4,5)6)16-18-31(23,7)28(25)17-19-32(26,27)8/h21-28H,9-20H2,1-8H3/t22-,23+,24+,25-,26?,27?,28?,31?,32?/m1/s1.
What are the key properties of [(3S,5S,8S)-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] 2,2-dimethylpropanoate?
[(3S,5S,8S)-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] 2,2-dimethylpropanoate has a molecular weight of 472.80 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8S)-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] 2,2-dimethylpropanoate is sourced from PubChem (CID 177101509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).