[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

C32H50O7 — CID 122178980

IUPAC[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3C[C@H]([C@H](O)C(C)(C)O)OC3=O)[C@@]21C
InChIInChI=1S/C32H50O7/c1-17(33)38-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(39-27(18)36)26(35)29(4,5)37/h10,18-20,22-26,34-35,37H,9,11-16H2,1-8H3/t18-,19-,20+,22+,23-,24+,25+,26-,30-,31+,32-/m0/s1
InChIKeyJTBQVVWNWDFTSZ-MKUWHFERSA-N
MW546.75 g/mol
LogP4.56
Rot. Bonds4

About [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 122178980) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
PubChem CID122178980
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Name[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3C[C@H]([C@H](O)C(C)(C)O)OC3=O)[C@@]21C
InChIInChI=1S/C32H50O7/c1-17(33)38-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(39-27(18)36)26(35)29(4,5)37/h10,18-20,22-26,34-35,37H,9,11-16H2,1-8H3/t18-,19-,20+,22+,23-,24+,25+,26-,30-,31+,32-/m0/s1
InChIKeyJTBQVVWNWDFTSZ-MKUWHFERSA-N
XLogP4.56
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.75
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (CID 122178980) is [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3C[C@H]([C@H](O)C(C)(C)O)OC3=O)[C@@]21C.
What is the InChIKey of [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is JTBQVVWNWDFTSZ-MKUWHFERSA-N. The full InChI is InChI=1S/C32H50O7/c1-17(33)38-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(39-27(18)36)26(35)29(4,5)37/h10,18-20,22-26,34-35,37H,9,11-16H2,1-8H3/t18-,19-,20+,22+,23-,24+,25+,26-,30-,31+,32-/m0/s1.
What are the key properties of [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 546.75 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-oxooxolan-3-yl]-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 122178980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).