[(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

C29H44O8 — CID 11432388

IUPAC[(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]34O)[C@@]2(C)CC1=O
InChIInChI=1S/C29H44O8/c1-16(30)37-22-14-19-20(31)13-18-17(26(19,4)15-21(22)32)7-11-27(5)23(8-12-29(18,27)36)28(6,35)24(33)9-10-25(2,3)34/h13,17,19,22-24,33-36H,7-12,14-15H2,1-6H3/t17-,19-,22-,23-,24+,26+,27+,28+,29+/m0/s1
InChIKeyZXELBFHWHYJTEB-FLDBLVCUSA-N
MW520.66 g/mol
LogP2.63
Rot. Bonds6

About [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11432388) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11432388
Molecular FormulaC29H44O8
Molecular Weight520.66 g/mol
Exact Mass520.30
IUPAC Name[(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]34O)[C@@]2(C)CC1=O
InChIInChI=1S/C29H44O8/c1-16(30)37-22-14-19-20(31)13-18-17(26(19,4)15-21(22)32)7-11-27(5)23(8-12-29(18,27)36)28(6,35)24(33)9-10-25(2,3)34/h13,17,19,22-24,33-36H,7-12,14-15H2,1-6H3/t17-,19-,22-,23-,24+,26+,27+,28+,29+/m0/s1
InChIKeyZXELBFHWHYJTEB-FLDBLVCUSA-N
XLogP2.63
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 10457883
(2S,3R,5R,10R,13R)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 5316997
(2S,3S,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 51690439
(14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 70679502
(10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 139291981
(2S,3R,5R,9R,10R,13R,14R,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162880587
(3R,5S,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-17-[(2R,3S)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 162998800
(5R,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-4,5,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
CID 141334433
[(6R)-5,6-dihydroxy-2-methyl-6-[(9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 57373435
[(5R,6R)-5,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
CID 11049642
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3S,6R)-2,3,6-trihydroxy-6-methyldecan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 14442974
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methoxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 101488250

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 11432388) is [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]34O)[C@@]2(C)CC1=O.
What is the InChIKey of [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is ZXELBFHWHYJTEB-FLDBLVCUSA-N. The full InChI is InChI=1S/C29H44O8/c1-16(30)37-22-14-19-20(31)13-18-17(26(19,4)15-21(22)32)7-11-27(5)23(8-12-29(18,27)36)28(6,35)24(33)9-10-25(2,3)34/h13,17,19,22-24,33-36H,7-12,14-15H2,1-6H3/t17-,19-,22-,23-,24+,26+,27+,28+,29+/m0/s1.
What are the key properties of [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 520.66 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-2,6-dioxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,3,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11432388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).