methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate

C31H48O4 — CID 91456359

IUPACmethyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)C1CC=C2C(CC[C@]3(C)[C@@H]([C@H](C)CC4CC(C)C(=O)O4)CC[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C31H48O4/c1-19(2)23-9-10-26-25(29(23,5)14-13-27(32)34-8)12-16-30(6)24(11-15-31(26,30)7)20(3)17-22-18-21(4)28(33)35-22/h10,20-25H,1,9,11-18H2,2-8H3/t20-,21?,22?,23?,24-,25?,29+,30-,31+/m1/s1
InChIKeyIIPIWCJQGIFRHH-XPFWTYPPSA-N
MW484.72 g/mol
LogP7.28
Rot. Bonds7

About methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate

methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 91456359) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID91456359
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Namemethyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)C1CC=C2C(CC[C@]3(C)[C@@H]([C@H](C)CC4CC(C)C(=O)O4)CC[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C31H48O4/c1-19(2)23-9-10-26-25(29(23,5)14-13-27(32)34-8)12-16-30(6)24(11-15-31(26,30)7)20(3)17-22-18-21(4)28(33)35-22/h10,20-25H,1,9,11-18H2,2-8H3/t20-,21?,22?,23?,24-,25?,29+,30-,31+/m1/s1
InChIKeyIIPIWCJQGIFRHH-XPFWTYPPSA-N
XLogP7.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate 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

Testosterone Propionate
CID 5995
Nandrolone Decanoate
CID 9677
Testosterone Enanthate
CID 9416
Deoxycorticosterone acetate
CID 5952
Desoxycorticosterone Pivalate
CID 11876263
Testosterone Cypionate
CID 441404
Testosterone, undecanoate
CID 65157
Cholesteryl palmitate
CID 246520
Methenolone Enanthate
CID 248271
Testosterone decanoate
CID 155143
Testosterone Isocaproate
CID 231084
Methenolone Acetate
CID 252372

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate (CID 91456359) is methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate is C=C(C)C1CC=C2C(CC[C@]3(C)[C@@H]([C@H](C)CC4CC(C)C(=O)O4)CC[C@@]23C)[C@@]1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is IIPIWCJQGIFRHH-XPFWTYPPSA-N. The full InChI is InChI=1S/C31H48O4/c1-19(2)23-9-10-26-25(29(23,5)14-13-27(32)34-8)12-16-30(6)24(11-15-31(26,30)7)20(3)17-22-18-21(4)28(33)35-22/h10,20-25H,1,9,11-18H2,2-8H3/t20-,21?,22?,23?,24-,25?,29+,30-,31+/m1/s1.
What are the key properties of methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate?
methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 484.72 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,3aR,6S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-(4-methyl-5-oxooxolan-2-yl)propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 91456359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).