[(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C30H50O3 — CID 125034944

IUPAC[(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CC[C@H](C)C(C)C)C1
InChIInChI=1S/C30H50O3/c1-18(2)19(3)8-9-20(4)25-12-13-26-24-11-10-22-16-23(33-21(5)31)14-15-29(22,6)28(24)27(32)17-30(25,26)7/h18-20,22-26,28H,8-17H2,1-7H3/t19-,20+,22-,23+,24+,25-,26-,28-,29-,30+/m0/s1
InChIKeyMOCXVMUOQCSGGF-RPYDFTFWSA-N
MW458.73 g/mol
LogP7.46
Rot. Bonds6

About [(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125034944) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is [(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID125034944
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name[(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CC[C@H](C)C(C)C)C1
InChIInChI=1S/C30H50O3/c1-18(2)19(3)8-9-20(4)25-12-13-26-24-11-10-22-16-23(33-21(5)31)14-15-29(22,6)28(24)27(32)17-30(25,26)7/h18-20,22-26,28H,8-17H2,1-7H3/t19-,20+,22-,23+,24+,25-,26-,28-,29-,30+/m0/s1
InChIKeyMOCXVMUOQCSGGF-RPYDFTFWSA-N
XLogP7.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

methyl (4R)-4-[(3S,5S,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922942
(2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 99571227
[(3R,5S,8R,9R,10S,11R,13S,14R,17S)-11-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-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-yl] acetate
CID 125035903
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573683
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-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-yl] acetate
CID 70183191
(5S,8S,9R,10S,13R,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 125030709
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081386
methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 124915136
[(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897186
[(3R,5S,8S,9S,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566860
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-(2-hydroxyethyl)-6-methylheptan-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-yl] acetate
CID 141307650

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 125034944) is [(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@H]2[C@H](C)CC[C@H](C)C(C)C)C1.
What is the InChIKey of [(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is MOCXVMUOQCSGGF-RPYDFTFWSA-N. The full InChI is InChI=1S/C30H50O3/c1-18(2)19(3)8-9-20(4)25-12-13-26-24-11-10-22-16-23(33-21(5)31)14-15-29(22,6)28(24)27(32)17-30(25,26)7/h18-20,22-26,28H,8-17H2,1-7H3/t19-,20+,22-,23+,24+,25-,26-,28-,29-,30+/m0/s1.
What are the key properties of [(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 458.73 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125034944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).