[(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate

C31H50O5 — CID 67609595

IUPAC[(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate
SMILESCOCO[C@H]1CC[C@]2(C)C3CC[C@]4(C)[C@@H]([C@H](C)CCCCCCOC(C)=O)CC[C@H]4C3=CC(=O)[C@H]2C1
InChIInChI=1S/C31H50O5/c1-21(10-8-6-7-9-17-35-22(2)32)25-11-12-26-24-19-29(33)28-18-23(36-20-34-5)13-15-31(28,4)27(24)14-16-30(25,26)3/h19,21,23,25-28H,6-18,20H2,1-5H3/t21-,23+,25-,26+,27?,28-,30-,31-/m1/s1
InChIKeyBBMXBXGJYJTHSQ-JVBZLWHDSA-N
MW502.74 g/mol
LogP6.88
Rot. Bonds11

About [(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate

[(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate (PubChem CID 67609595) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is [(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate.

Molecular Properties

Compound Name[(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate
PubChem CID67609595
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Name[(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate
SMILESCOCO[C@H]1CC[C@]2(C)C3CC[C@]4(C)[C@@H]([C@H](C)CCCCCCOC(C)=O)CC[C@H]4C3=CC(=O)[C@H]2C1
InChIInChI=1S/C31H50O5/c1-21(10-8-6-7-9-17-35-22(2)32)25-11-12-26-24-19-29(33)28-18-23(36-20-34-5)13-15-31(28,4)27(24)14-16-30(25,26)3/h19,21,23,25-28H,6-18,20H2,1-5H3/t21-,23+,25-,26+,27?,28-,30-,31-/m1/s1
InChIKeyBBMXBXGJYJTHSQ-JVBZLWHDSA-N
XLogP6.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

7-[(3S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]octyl acetate
CID 67607980
(9R,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methyl-7-tri(propan-2-yl)silyloxyheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 67609834
(3S,9S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 67609961
[(3R,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031680
(3S,5S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 71615072
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10694621
[(2S,3R,5R,9S,10R,13R,14R,17R)-2,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15485581
[(1S,3S,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 70495406
8-[(1R,3aR,5aS,7S,9aS,11aR)-7-(methoxymethoxy)-9a,11a-dimethyl-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-1-yl]octyl acetate
CID 67615955
1-O-[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[2-(2-methoxyethoxy)ethyl] 2-methylbutanedioate
CID 148700593
[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15024158
[(9S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-17-(1-oxopropan-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 57151722

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate?
The IUPAC name of [(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate (CID 67609595) is [(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate.
What is the SMILES notation for [(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate?
The canonical SMILES for [(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate is COCO[C@H]1CC[C@]2(C)C3CC[C@]4(C)[C@@H]([C@H](C)CCCCCCOC(C)=O)CC[C@H]4C3=CC(=O)[C@H]2C1.
What is the InChIKey of [(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate?
The InChIKey is BBMXBXGJYJTHSQ-JVBZLWHDSA-N. The full InChI is InChI=1S/C31H50O5/c1-21(10-8-6-7-9-17-35-22(2)32)25-11-12-26-24-19-29(33)28-18-23(36-20-34-5)13-15-31(28,4)27(24)14-16-30(25,26)3/h19,21,23,25-28H,6-18,20H2,1-5H3/t21-,23+,25-,26+,27?,28-,30-,31-/m1/s1.
What are the key properties of [(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate?
[(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate has a molecular weight of 502.74 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate is sourced from PubChem (CID 67609595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).