[(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

C27H38N2O5 — CID 59987653

IUPAC[(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC(=O)O[C@@H]1C/C=C\[C@@H](O)[C@@H](OC(=O)/C=C/c2cn(C)cn2)C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C1
InChIInChI=1S/C27H38N2O5/c1-17(2)22-11-9-18(3)23-14-26(34-27(32)12-10-20-15-29(5)16-28-20)25(31)8-6-7-21(13-24(22)23)33-19(4)30/h6,8-10,12,15-17,21-26,31H,7,11,13-14H2,1-5H3/b8-6-,12-10+/t21-,22-,23+,24-,25-,26+/m1/s1
InChIKeyOZLBUZDBFMJWRL-YTKINFJXSA-N
MW470.61 g/mol
LogP4.23
Rot. Bonds5

About [(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

[(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 59987653) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID59987653
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name[(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC(=O)O[C@@H]1C/C=C\[C@@H](O)[C@@H](OC(=O)/C=C/c2cn(C)cn2)C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C1
InChIInChI=1S/C27H38N2O5/c1-17(2)22-11-9-18(3)23-14-26(34-27(32)12-10-20-15-29(5)16-28-20)25(31)8-6-7-21(13-24(22)23)33-19(4)30/h6,8-10,12,15-17,21-26,31H,7,11,13-14H2,1-5H3/b8-6-,12-10+/t21-,22-,23+,24-,25-,26+/m1/s1
InChIKeyOZLBUZDBFMJWRL-YTKINFJXSA-N
XLogP4.23
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate 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 [(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of [(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 59987653) is [(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for [(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is CC(=O)O[C@@H]1C/C=C\[C@@H](O)[C@@H](OC(=O)/C=C/c2cn(C)cn2)C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C1.
What is the InChIKey of [(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is OZLBUZDBFMJWRL-YTKINFJXSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-17(2)22-11-9-18(3)23-14-26(34-27(32)12-10-20-15-29(5)16-28-20)25(31)8-6-7-21(13-24(22)23)33-19(4)30/h6,8-10,12,15-17,21-26,31H,7,11,13-14H2,1-5H3/b8-6-,12-10+/t21-,22-,23+,24-,25-,26+/m1/s1.
What are the key properties of [(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
[(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 470.61 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,6S,7R,8Z,11R,12aR)-11-acetyloxy-7-hydroxy-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 59987653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).