[(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate

C33H54O4 — CID 167642467

IUPAC[(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate
SMILESCC(=O)[C@H]1CCC2[C@@H]3CCC4CC(OC(=O)C(CC(=O)C(C)C(C)C)C(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H54O4/c1-19(2)21(5)30(35)18-26(20(3)4)31(36)37-24-13-15-32(7)23(17-24)9-10-25-28-12-11-27(22(6)34)33(28,8)16-14-29(25)32/h19-21,23-29H,9-18H2,1-8H3/t21?,23?,24?,25-,26?,27+,28?,29?,32-,33+/m0/s1
InChIKeyABYFMIWIMDLLQE-KCWVUYNRSA-N
MW514.79 g/mol
LogP7.67
Rot. Bonds8

About [(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate

[(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate (PubChem CID 167642467) has the molecular formula C33H54O4 and a molecular weight of 514.79 g/mol. Its IUPAC name is [(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate.

Molecular Properties

Compound Name[(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate
PubChem CID167642467
Molecular FormulaC33H54O4
Molecular Weight514.79 g/mol
Exact Mass514.40
IUPAC Name[(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate
SMILESCC(=O)[C@H]1CCC2[C@@H]3CCC4CC(OC(=O)C(CC(=O)C(C)C(C)C)C(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H54O4/c1-19(2)21(5)30(35)18-26(20(3)4)31(36)37-24-13-15-32(7)23(17-24)9-10-25-28-12-11-27(22(6)34)33(28,8)16-14-29(25)32/h19-21,23-29H,9-18H2,1-8H3/t21?,23?,24?,25-,26?,27+,28?,29?,32-,33+/m0/s1
InChIKeyABYFMIWIMDLLQE-KCWVUYNRSA-N
XLogP7.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.79
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate with MolForge

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Related Compounds

[(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,3-dimethylbutanoate
CID 165153994
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate
CID 167603946
(3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid
CID 167634899
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate
CID 167627717
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate
CID 167625756
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate
CID 167659455
[(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate
CID 155133919
(2S)-5-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-amino-5-oxopentanoic acid
CID 66797568
1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate
CID 166704124
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-acetyloxybutanoate
CID 166520073
[(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-acetyloxypentanoate
CID 156845786
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate
CID 174158972

Frequently Asked Questions

What is the IUPAC name of [(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate?
The IUPAC name of [(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate (CID 167642467) is [(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate.
What is the SMILES notation for [(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate?
The canonical SMILES for [(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate is CC(=O)[C@H]1CCC2[C@@H]3CCC4CC(OC(=O)C(CC(=O)C(C)C(C)C)C(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate?
The InChIKey is ABYFMIWIMDLLQE-KCWVUYNRSA-N. The full InChI is InChI=1S/C33H54O4/c1-19(2)21(5)30(35)18-26(20(3)4)31(36)37-24-13-15-32(7)23(17-24)9-10-25-28-12-11-27(22(6)34)33(28,8)16-14-29(25)32/h19-21,23-29H,9-18H2,1-8H3/t21?,23?,24?,25-,26?,27+,28?,29?,32-,33+/m0/s1.
What are the key properties of [(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate?
[(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate has a molecular weight of 514.79 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate is sourced from PubChem (CID 167642467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).