(2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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

C32H52O7 — CID 22239625

IUPAC(2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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
SMILESCC(CCC(=O)OCC(=O)OC1CCCCC1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C32H52O7/c1-19(9-12-28(36)38-18-29(37)39-22-7-5-4-6-8-22)23-10-11-24-30-25(17-27(35)32(23,24)3)31(2)14-13-21(33)15-20(31)16-26(30)34/h19-27,30,33-35H,4-18H2,1-3H3
InChIKeyVWFWLAKNOMQNFK-UHFFFAOYSA-N
MW548.76 g/mol
LogP4.78
Rot. Bonds7

About (2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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

(2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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 (PubChem CID 22239625) has the molecular formula C32H52O7 and a molecular weight of 548.76 g/mol. Its IUPAC name is (2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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.

Molecular Properties

Compound Name(2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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
PubChem CID22239625
Molecular FormulaC32H52O7
Molecular Weight548.76 g/mol
Exact Mass548.37
IUPAC Name(2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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
SMILESCC(CCC(=O)OCC(=O)OC1CCCCC1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
InChIInChI=1S/C32H52O7/c1-19(9-12-28(36)38-18-29(37)39-22-7-5-4-6-8-22)23-10-11-24-30-25(17-27(35)32(23,24)3)31(2)14-13-21(33)15-20(31)16-26(30)34/h19-27,30,33-35H,4-18H2,1-3H3
InChIKeyVWFWLAKNOMQNFK-UHFFFAOYSA-N
XLogP4.78
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.76
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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 with MolForge

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Related Compounds

cyclohexyl 4-(3,7,12-trihydroxy-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 22239544
methoxymethyl 4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-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 160523034
methyl (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-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 56605386
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 134727148
methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 134727149
methyl (4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 138550396
methyl (4R)-4-[(3R,5S,7S,8S)-3,7,12-trihydroxy-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 162051373
methyl (4R)-4-[(3R,5S,7R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 45039786
methyl (4S)-4-[(3R,5R,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-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 124897048
(4R)-4-[(3R,5R,7S,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 168831155
hexadecyl 4-(3,7,12-trihydroxy-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 134694597
(4R)-4-[(3R,5S,7R,8S,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanehydrazide
CID 124837306

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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?
The IUPAC name of (2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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 22239625) is (2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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.
What is the SMILES notation for (2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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?
The canonical SMILES for (2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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 is CC(CCC(=O)OCC(=O)OC1CCCCC1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.
What is the InChIKey of (2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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?
The InChIKey is VWFWLAKNOMQNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O7/c1-19(9-12-28(36)38-18-29(37)39-22-7-5-4-6-8-22)23-10-11-24-30-25(17-27(35)32(23,24)3)31(2)14-13-21(33)15-20(31)16-26(30)34/h19-27,30,33-35H,4-18H2,1-3H3.
What are the key properties of (2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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?
(2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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 has a molecular weight of 548.76 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyloxy-2-oxoethyl) 4-(3,7,12-trihydroxy-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 is sourced from PubChem (CID 22239625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).