methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate

C31H48O4 — CID 11670274

IUPACmethyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
SMILESCOC(=O)[C@H](C)CC(=O)C[C@@H](C)C1=CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C31H48O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h11-12,19-20,24-26,33H,9-10,13-18H2,1-8H3/t19-,20-,24-,25+,26-,29-,30-,31+/m1/s1
InChIKeyQIMIUNGNQNMMLJ-NDWGWJLQSA-N
MW484.72 g/mol
LogP6.67
Rot. Bonds6

About methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate

methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate (PubChem CID 11670274) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
PubChem CID11670274
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Namemethyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
SMILESCOC(=O)[C@H](C)CC(=O)C[C@@H](C)C1=CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C31H48O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h11-12,19-20,24-26,33H,9-10,13-18H2,1-8H3/t19-,20-,24-,25+,26-,29-,30-,31+/m1/s1
InChIKeyQIMIUNGNQNMMLJ-NDWGWJLQSA-N
XLogP6.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate 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 methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate?
The IUPAC name of methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate (CID 11670274) is methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate.
What is the SMILES notation for methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate?
The canonical SMILES for methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate is COC(=O)[C@H](C)CC(=O)C[C@@H](C)C1=CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate?
The InChIKey is QIMIUNGNQNMMLJ-NDWGWJLQSA-N. The full InChI is InChI=1S/C31H48O4/c1-19(17-21(32)18-20(2)27(34)35-8)22-11-15-31(7)24-9-10-25-28(3,4)26(33)13-14-29(25,5)23(24)12-16-30(22,31)6/h11-12,19-20,24-26,33H,9-10,13-18H2,1-8H3/t19-,20-,24-,25+,26-,29-,30-,31+/m1/s1.
What are the key properties of methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate?
methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate has a molecular weight of 484.72 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate is sourced from PubChem (CID 11670274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).