(2-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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

C29H48O6 — CID 139931300

IUPAC(2-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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
SMILESCCCOC(=O)COC(=O)CCC(C)C1CCC2C3C(O)CC4CCCCC4(C)C3CC(O)C12C
InChIInChI=1S/C29H48O6/c1-5-14-34-26(33)17-35-25(32)12-9-18(2)20-10-11-21-27-22(16-24(31)29(20,21)4)28(3)13-7-6-8-19(28)15-23(27)30/h18-24,27,30-31H,5-17H2,1-4H3
InChIKeyIBOONFXKOWPMQR-UHFFFAOYSA-N
MW492.70 g/mol
LogP4.89
Rot. Bonds8

About (2-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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 139931300) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is (2-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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 CID139931300
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Name(2-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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
SMILESCCCOC(=O)COC(=O)CCC(C)C1CCC2C3C(O)CC4CCCCC4(C)C3CC(O)C12C
InChIInChI=1S/C29H48O6/c1-5-14-34-26(33)17-35-25(32)12-9-18(2)20-10-11-21-27-22(16-24(31)29(20,21)4)28(3)13-7-6-8-19(28)15-23(27)30/h18-24,27,30-31H,5-17H2,1-4H3
InChIKeyIBOONFXKOWPMQR-UHFFFAOYSA-N
XLogP4.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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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Launch Full Analysis

Related Compounds

butyl 4-(7,12-dihydroxy-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 139931286
methyl (4R)-4-[(5R,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-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 134779335
(5S,8S,14S)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol
CID 123140727
(7R,8R,9S,12S,14S,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol
CID 163648711
(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
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
4-(7,12-dihydroxy-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;triethylazanium
CID 140753439
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 4-[(3S,5S,7R,10S,12S,13R,17R)-3-amino-7,12-dihydroxy-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 59920014
methyl 4-[(10S,13R)-3-amino-7,12-dihydroxy-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 146156986
[10-amino-9-(aminomethyl)decyl] (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]pentanoate
CID 102006333
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

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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 139931300) is (2-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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 CCCOC(=O)COC(=O)CCC(C)C1CCC2C3C(O)CC4CCCCC4(C)C3CC(O)C12C.
What is the InChIKey of (2-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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 IBOONFXKOWPMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O6/c1-5-14-34-26(33)17-35-25(32)12-9-18(2)20-10-11-21-27-22(16-24(31)29(20,21)4)28(3)13-7-6-8-19(28)15-23(27)30/h18-24,27,30-31H,5-17H2,1-4H3.
What are the key properties of (2-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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 492.70 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propoxyethyl) 4-(7,12-dihydroxy-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 139931300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).