[7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate

C38H60O8 — CID 20657339

IUPAC[7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CCC2(C)C(C(C)CCC(=O)OC3C(=O)OCC3(C)C)CCC12
InChIInChI=1S/C38H60O8/c1-10-35(4,5)34(42)45-25-15-17-37(8)24(19-25)20-29(44-23(3)39)31-27-13-12-26(38(27,9)18-16-28(31)37)22(2)11-14-30(40)46-32-33(41)43-21-36(32,6)7/h22,24-29,31-32H,10-21H2,1-9H3
InChIKeyLNWIZGMXWAKYRE-UHFFFAOYSA-N
MW644.89 g/mol
LogP7.45
Rot. Bonds9

About [7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate

[7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate (PubChem CID 20657339) has the molecular formula C38H60O8 and a molecular weight of 644.89 g/mol. Its IUPAC name is [7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate
PubChem CID20657339
Molecular FormulaC38H60O8
Molecular Weight644.89 g/mol
Exact Mass644.43
IUPAC Name[7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CCC2(C)C(C(C)CCC(=O)OC3C(=O)OCC3(C)C)CCC12
InChIInChI=1S/C38H60O8/c1-10-35(4,5)34(42)45-25-15-17-37(8)24(19-25)20-29(44-23(3)39)31-27-13-12-26(38(27,9)18-16-28(31)37)22(2)11-14-30(40)46-32-33(41)43-21-36(32,6)7/h22,24-29,31-32H,10-21H2,1-9H3
InChIKeyLNWIZGMXWAKYRE-UHFFFAOYSA-N
XLogP7.45
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate with MolForge

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Related Compounds

(4,4-dimethyl-2-oxooxolan-3-yl) 4-[(3S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-(2-methylbutanoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 59957418
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 21140625
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162901995
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173505
[(3S,10S,13R)-7-hydroxy-17-(5-methoxy-5-oxopentan-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] 2,2-dimethylbutanoate
CID 158989869
[(10S,13R)-7-hydroxy-17-[5-(2-hydroxyethoxy)-5-oxopentan-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] 2,2-dimethylbutanoate
CID 59957547
methyl (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-7-acetyloxy-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]pentanoate
CID 125029686
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99565760
methyl (4S)-4-[(3R,5S,7R,8S,9S,10R,13R,14R,17S)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 129448894
4-(3,7-diethoxy-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 134253549
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499563

Frequently Asked Questions

What is the IUPAC name of [7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate?
The IUPAC name of [7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate (CID 20657339) is [7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate.
What is the SMILES notation for [7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate?
The canonical SMILES for [7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CCC2(C)C(C(C)CCC(=O)OC3C(=O)OCC3(C)C)CCC12.
What is the InChIKey of [7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate?
The InChIKey is LNWIZGMXWAKYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O8/c1-10-35(4,5)34(42)45-25-15-17-37(8)24(19-25)20-29(44-23(3)39)31-27-13-12-26(38(27,9)18-16-28(31)37)22(2)11-14-30(40)46-32-33(41)43-21-36(32,6)7/h22,24-29,31-32H,10-21H2,1-9H3.
What are the key properties of [7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate?
[7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate has a molecular weight of 644.89 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-acetyloxy-17-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-5-oxopentan-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] 2,2-dimethylbutanoate is sourced from PubChem (CID 20657339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).