[(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate

C47H82O3 — CID 45357268

IUPAC[(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)OC1CCC2(C)C(=CC[C@H]3[C@@H]2CCC2(C)C(C(C)CCCC(C)C)CCC[C@@H]32)C1
InChIInChI=1S/C47H82O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-49-45(48)50-40-31-33-46(5)39(36-40)29-30-41-43-28-24-27-42(38(4)26-23-25-37(2)3)47(43,6)34-32-44(41)46/h14-15,29,37-38,40-44H,7-13,16-28,30-36H2,1-6H3/b15-14-/t38?,40?,41-,42?,43+,44+,46?,47?/m1/s1
InChIKeyJTGSAJFSUROLSL-GCPZWDEQSA-N
MW695.17 g/mol
LogP14.98
Rot. Bonds22

About [(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate

[(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate (PubChem CID 45357268) has the molecular formula C47H82O3 and a molecular weight of 695.17 g/mol. Its IUPAC name is [(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate.

Molecular Properties

Compound Name[(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate
PubChem CID45357268
Molecular FormulaC47H82O3
Molecular Weight695.17 g/mol
Exact Mass694.63
IUPAC Name[(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)OC1CCC2(C)C(=CC[C@H]3[C@@H]2CCC2(C)C(C(C)CCCC(C)C)CCC[C@@H]32)C1
InChIInChI=1S/C47H82O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-49-45(48)50-40-31-33-46(5)39(36-40)29-30-41-43-28-24-27-42(38(4)26-23-25-37(2)3)47(43,6)34-32-44(41)46/h14-15,29,37-38,40-44H,7-13,16-28,30-36H2,1-6H3/b15-14-/t38?,40?,41-,42?,43+,44+,46?,47?/m1/s1
InChIKeyJTGSAJFSUROLSL-GCPZWDEQSA-N
XLogP14.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate 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 [(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate?
The IUPAC name of [(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate (CID 45357268) is [(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate.
What is the SMILES notation for [(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate?
The canonical SMILES for [(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate is CCCCCCCC/C=C\CCCCCCCCOC(=O)OC1CCC2(C)C(=CC[C@H]3[C@@H]2CCC2(C)C(C(C)CCCC(C)C)CCC[C@@H]32)C1.
What is the InChIKey of [(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate?
The InChIKey is JTGSAJFSUROLSL-GCPZWDEQSA-N. The full InChI is InChI=1S/C47H82O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-49-45(48)50-40-31-33-46(5)39(36-40)29-30-41-43-28-24-27-42(38(4)26-23-25-37(2)3)47(43,6)34-32-44(41)46/h14-15,29,37-38,40-44H,7-13,16-28,30-36H2,1-6H3/b15-14-/t38?,40?,41-,42?,43+,44+,46?,47?/m1/s1.
What are the key properties of [(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate?
[(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate has a molecular weight of 695.17 g/mol, XLogP of 14.98, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,10aS,10bR)-4a,6a-dimethyl-7-(6-methylheptan-2-yl)-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] [(Z)-octadec-9-enyl] carbonate is sourced from PubChem (CID 45357268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).