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

C32H46N2O6 — CID 10962702

IUPAC[(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate
SMILESCC(=O)O[C@H]1/C=C\C[C@@H](OC(=O)/C=C/c2cn(C)cn2)C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C32H46N2O6/c1-20(2)25-14-12-21(3)26-16-24(39-30(36)15-13-23-18-34(8)19-33-23)10-9-11-28(38-22(4)35)29(17-27(25)26)40-31(37)32(5,6)7/h9,11-13,15,18-20,24-29H,10,14,16-17H2,1-8H3/b11-9-,15-13+/t24-,25-,26+,27-,28+,29+/m1/s1
InChIKeyIKNPPBCWDYFLMN-RFLIQPLXSA-N
MW554.73 g/mol
LogP5.83
Rot. Bonds6

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

[(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate (PubChem CID 10962702) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 g/mol. Its IUPAC name is [(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate
PubChem CID10962702
Molecular FormulaC32H46N2O6
Molecular Weight554.73 g/mol
Exact Mass554.34
IUPAC Name[(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate
SMILESCC(=O)O[C@H]1/C=C\C[C@@H](OC(=O)/C=C/c2cn(C)cn2)C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C32H46N2O6/c1-20(2)25-14-12-21(3)26-16-24(39-30(36)15-13-23-18-34(8)19-33-23)10-9-11-28(38-22(4)35)29(17-27(25)26)40-31(37)32(5,6)7/h9,11-13,15,18-20,24-29H,10,14,16-17H2,1-8H3/b11-9-,15-13+/t24-,25-,26+,27-,28+,29+/m1/s1
InChIKeyIKNPPBCWDYFLMN-RFLIQPLXSA-N
XLogP5.83
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate (CID 10962702) is [(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate is CC(=O)O[C@H]1/C=C\C[C@@H](OC(=O)/C=C/c2cn(C)cn2)C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate?
The InChIKey is IKNPPBCWDYFLMN-RFLIQPLXSA-N. The full InChI is InChI=1S/C32H46N2O6/c1-20(2)25-14-12-21(3)26-16-24(39-30(36)15-13-23-18-34(8)19-33-23)10-9-11-28(38-22(4)35)29(17-27(25)26)40-31(37)32(5,6)7/h9,11-13,15,18-20,24-29H,10,14,16-17H2,1-8H3/b11-9-,15-13+/t24-,25-,26+,27-,28+,29+/m1/s1.
What are the key properties of [(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate?
[(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate has a molecular weight of 554.73 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,6S,7S,8Z,11R,12aR)-7-acetyloxy-1-methyl-11-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]oxy-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10962702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).