[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate

C34H48O7 — CID 118733989

IUPAC[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
SMILESCOCO[C@@H]1C[C@@H]2CC(=O)CC[C@]2(C)[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](C(C)CCC(=O)OC)CC[C@H]3[C@H]12
InChIInChI=1S/C34H48O7/c1-21(11-14-30(36)39-5)25-12-13-26-31-27(19-29(34(25,26)3)41-32(37)22-9-7-6-8-10-22)33(2)16-15-24(35)17-23(33)18-28(31)40-20-38-4/h6-10,21,23,25-29,31H,11-20H2,1-5H3/t21?,23-,25+,26-,27-,28+,29-,31-,33-,34+/m0/s1
InChIKeyWKIDBPVOMBXNTE-YFOYBWCYSA-N
MW568.75 g/mol
LogP6.24
Rot. Bonds9

About [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate

[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 118733989) has the molecular formula C34H48O7 and a molecular weight of 568.75 g/mol. Its IUPAC name is [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

Compound Name[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
PubChem CID118733989
Molecular FormulaC34H48O7
Molecular Weight568.75 g/mol
Exact Mass568.34
IUPAC Name[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate
SMILESCOCO[C@@H]1C[C@@H]2CC(=O)CC[C@]2(C)[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](C(C)CCC(=O)OC)CC[C@H]3[C@H]12
InChIInChI=1S/C34H48O7/c1-21(11-14-30(36)39-5)25-12-13-26-31-27(19-29(34(25,26)3)41-32(37)22-9-7-6-8-10-22)33(2)16-15-24(35)17-23(33)18-28(31)40-20-38-4/h6-10,21,23,25-29,31H,11-20H2,1-5H3/t21?,23-,25+,26-,27-,28+,29-,31-,33-,34+/m0/s1
InChIKeyWKIDBPVOMBXNTE-YFOYBWCYSA-N
XLogP6.24
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?
The IUPAC name of [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate (CID 118733989) is [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate.
What is the SMILES notation for [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?
The canonical SMILES for [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate is COCO[C@@H]1C[C@@H]2CC(=O)CC[C@]2(C)[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](C(C)CCC(=O)OC)CC[C@H]3[C@H]12.
What is the InChIKey of [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?
The InChIKey is WKIDBPVOMBXNTE-YFOYBWCYSA-N. The full InChI is InChI=1S/C34H48O7/c1-21(11-14-30(36)39-5)25-12-13-26-31-27(19-29(34(25,26)3)41-32(37)22-9-7-6-8-10-22)33(2)16-15-24(35)17-23(33)18-28(31)40-20-38-4/h6-10,21,23,25-29,31H,11-20H2,1-5H3/t21?,23-,25+,26-,27-,28+,29-,31-,33-,34+/m0/s1.
What are the key properties of [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate?
[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 568.75 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-(methoxymethoxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 118733989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).