[(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate

C29H42O7 — CID 57034091

IUPAC[(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate
SMILESC[C@]12C(CC[C@@H]3[C@@H]1C(=O)C[C@@]1(C)[C@H]3CC[C@]1(O)C(=O)CO)CC(=O)CC2OC(=O)CCC1CCCC1
InChIInChI=1S/C29H42O7/c1-27-15-22(32)26-20(21(27)11-12-29(27,35)23(33)16-30)9-8-18-13-19(31)14-24(28(18,26)2)36-25(34)10-7-17-5-3-4-6-17/h17-18,20-21,24,26,30,35H,3-16H2,1-2H3/t18?,20-,21-,24?,26+,27-,28+,29-/m0/s1
InChIKeySYBFTVBLJPKSBJ-UCFJKDKZSA-N
MW502.65 g/mol
LogP3.56
Rot. Bonds6

About [(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate

[(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate (PubChem CID 57034091) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate
PubChem CID57034091
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name[(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate
SMILESC[C@]12C(CC[C@@H]3[C@@H]1C(=O)C[C@@]1(C)[C@H]3CC[C@]1(O)C(=O)CO)CC(=O)CC2OC(=O)CCC1CCCC1
InChIInChI=1S/C29H42O7/c1-27-15-22(32)26-20(21(27)11-12-29(27,35)23(33)16-30)9-8-18-13-19(31)14-24(28(18,26)2)36-25(34)10-7-17-5-3-4-6-17/h17-18,20-21,24,26,30,35H,3-16H2,1-2H3/t18?,20-,21-,24?,26+,27-,28+,29-/m0/s1
InChIKeySYBFTVBLJPKSBJ-UCFJKDKZSA-N
XLogP3.56
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate?
The IUPAC name of [(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate (CID 57034091) is [(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate.
What is the SMILES notation for [(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate?
The canonical SMILES for [(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate is C[C@]12C(CC[C@@H]3[C@@H]1C(=O)C[C@@]1(C)[C@H]3CC[C@]1(O)C(=O)CO)CC(=O)CC2OC(=O)CCC1CCCC1.
What is the InChIKey of [(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate?
The InChIKey is SYBFTVBLJPKSBJ-UCFJKDKZSA-N. The full InChI is InChI=1S/C29H42O7/c1-27-15-22(32)26-20(21(27)11-12-29(27,35)23(33)16-30)9-8-18-13-19(31)14-24(28(18,26)2)36-25(34)10-7-17-5-3-4-6-17/h17-18,20-21,24,26,30,35H,3-16H2,1-2H3/t18?,20-,21-,24?,26+,27-,28+,29-/m0/s1.
What are the key properties of [(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate?
[(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate has a molecular weight of 502.65 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-1-yl] 3-cyclopentylpropanoate is sourced from PubChem (CID 57034091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).