1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate

C42H52O8 — CID 163855794

IUPAC1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate
SMILESC[C@]12C=CC(=O)C=C1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@H]2C(=O)COC(=O)CCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CCC4C3CCC21
InChIInChI=1S/C42H52O8/c1-41-18-17-26(44)20-24(41)4-7-32-33-12-13-34(42(33,2)21-35(45)40(32)41)36(46)22-49-38(47)15-16-39(48)50-37-14-11-30-29-6-3-23-19-25(43)5-8-27(23)28(29)9-10-31(30)37/h17-20,27-34,37,40H,3-16,21-22H2,1-2H3/t27?,28?,29?,30?,31?,32?,33?,34-,37+,40?,41+,42+/m1/s1
InChIKeyOYEFIEJINGFTCP-IKWCAVJISA-N
MW684.87 g/mol
LogP6.65
Rot. Bonds7

About 1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate

1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate (PubChem CID 163855794) has the molecular formula C42H52O8 and a molecular weight of 684.87 g/mol. Its IUPAC name is 1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate.

Molecular Properties

Compound Name1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate
PubChem CID163855794
Molecular FormulaC42H52O8
Molecular Weight684.87 g/mol
Exact Mass684.37
IUPAC Name1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate
SMILESC[C@]12C=CC(=O)C=C1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@H]2C(=O)COC(=O)CCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CCC4C3CCC21
InChIInChI=1S/C42H52O8/c1-41-18-17-26(44)20-24(41)4-7-32-33-12-13-34(42(33,2)21-35(45)40(32)41)36(46)22-49-38(47)15-16-39(48)50-37-14-11-30-29-6-3-23-19-25(43)5-8-27(23)28(29)9-10-31(30)37/h17-20,27-34,37,40H,3-16,21-22H2,1-2H3/t27?,28?,29?,30?,31?,32?,33?,34-,37+,40?,41+,42+/m1/s1
InChIKeyOYEFIEJINGFTCP-IKWCAVJISA-N
XLogP6.65
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate?
The IUPAC name of 1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate (CID 163855794) is 1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate.
What is the SMILES notation for 1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate?
The canonical SMILES for 1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate is C[C@]12C=CC(=O)C=C1CCC1C2C(=O)C[C@@]2(C)C1CC[C@@H]2C(=O)COC(=O)CCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CCC4C3CCC21.
What is the InChIKey of 1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate?
The InChIKey is OYEFIEJINGFTCP-IKWCAVJISA-N. The full InChI is InChI=1S/C42H52O8/c1-41-18-17-26(44)20-24(41)4-7-32-33-12-13-34(42(33,2)21-35(45)40(32)41)36(46)22-49-38(47)15-16-39(48)50-37-14-11-30-29-6-3-23-19-25(43)5-8-27(23)28(29)9-10-31(30)37/h17-20,27-34,37,40H,3-16,21-22H2,1-2H3/t27?,28?,29?,30?,31?,32?,33?,34-,37+,40?,41+,42+/m1/s1.
What are the key properties of 1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate?
1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate has a molecular weight of 684.87 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[(10R,13S,17S)-10,13-dimethyl-3,11-dioxo-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[(17S)-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] butanedioate is sourced from PubChem (CID 163855794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).