1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

C38H62O6 — CID 77424897

IUPAC1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
SMILESCC(C)CCCC(C)C1CCC2C3C(C)C=C4CC(OC(=O)CCC(=O)OCC5COC(C)(C)O5)CCC4(C)C3CCC12C
InChIInChI=1S/C38H62O6/c1-24(2)10-9-11-25(3)30-12-13-31-35-26(4)20-27-21-28(16-18-37(27,7)32(35)17-19-38(30,31)8)43-34(40)15-14-33(39)41-22-29-23-42-36(5,6)44-29/h20,24-26,28-32,35H,9-19,21-23H2,1-8H3
InChIKeyURKJAQODBBOCSA-UHFFFAOYSA-N
MW614.91 g/mol
LogP8.66
Rot. Bonds11

About 1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate

1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate (PubChem CID 77424897) has the molecular formula C38H62O6 and a molecular weight of 614.91 g/mol. Its IUPAC name is 1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate.

Molecular Properties

Compound Name1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
PubChem CID77424897
Molecular FormulaC38H62O6
Molecular Weight614.91 g/mol
Exact Mass614.45
IUPAC Name1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
SMILESCC(C)CCCC(C)C1CCC2C3C(C)C=C4CC(OC(=O)CCC(=O)OCC5COC(C)(C)O5)CCC4(C)C3CCC12C
InChIInChI=1S/C38H62O6/c1-24(2)10-9-11-25(3)30-12-13-31-35-26(4)20-27-21-28(16-18-37(27,7)32(35)17-19-38(30,31)8)43-34(40)15-14-33(39)41-22-29-23-42-36(5,6)44-29/h20,24-26,28-32,35H,9-19,21-23H2,1-8H3
InChIKeyURKJAQODBBOCSA-UHFFFAOYSA-N
XLogP8.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate with MolForge

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Related Compounds

4-[[(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 22826218
[(3R,7S,8S,9S,10R,13R,14S,17R)-7,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99573484
[(3R,7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078507
[(3R,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078506
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031709
[(3R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11236143
[(10R,13R,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 54243603
acetyloxymethyl 2-[[(3S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetate
CID 118707226
1-O-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 124897766
4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-ethyl butanedioate
CID 71101831
[(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15485199
4-O-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 167035207

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate?
The IUPAC name of 1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate (CID 77424897) is 1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate.
What is the SMILES notation for 1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate?
The canonical SMILES for 1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate is CC(C)CCCC(C)C1CCC2C3C(C)C=C4CC(OC(=O)CCC(=O)OCC5COC(C)(C)O5)CCC4(C)C3CCC12C.
What is the InChIKey of 1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate?
The InChIKey is URKJAQODBBOCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O6/c1-24(2)10-9-11-25(3)30-12-13-31-35-26(4)20-27-21-28(16-18-37(27,7)32(35)17-19-38(30,31)8)43-34(40)15-14-33(39)41-22-29-23-42-36(5,6)44-29/h20,24-26,28-32,35H,9-19,21-23H2,1-8H3.
What are the key properties of 1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate?
1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate has a molecular weight of 614.91 g/mol, XLogP of 8.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] 4-O-[7,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate is sourced from PubChem (CID 77424897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).