[(4R,4aR,6R,7R,8Z,11R,12aR)-7-methoxy-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

C31H46N2O5 — CID 11827515

IUPAC[(4R,4aR,6R,7R,8Z,11R,12aR)-7-methoxy-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
SMILESCO[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/C31H46N2O5/c1-20(2)24-14-12-21(3)25-16-23(37-29(34)15-13-22-18-33(7)19-32-22)10-9-11-27(36-8)28(17-26(24)25)38-30(35)31(4,5)6/h9,11-13,15,18-20,23-28H,10,14,16-17H2,1-8H3/b11-9-,15-13+/t23-,24-,25+,26-,27-,28-/m1/s1
InChIKeyANMRZXJOXYEJAH-YQMJKPNSSA-N
MW526.72 g/mol
LogP5.91
Rot. Bonds6

About [(4R,4aR,6R,7R,8Z,11R,12aR)-7-methoxy-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,6R,7R,8Z,11R,12aR)-7-methoxy-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 11827515) has the molecular formula C31H46N2O5 and a molecular weight of 526.72 g/mol. Its IUPAC name is [(4R,4aR,6R,7R,8Z,11R,12aR)-7-methoxy-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,6R,7R,8Z,11R,12aR)-7-methoxy-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 CID11827515
Molecular FormulaC31H46N2O5
Molecular Weight526.72 g/mol
Exact Mass526.34
IUPAC Name[(4R,4aR,6R,7R,8Z,11R,12aR)-7-methoxy-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
SMILESCO[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/C31H46N2O5/c1-20(2)24-14-12-21(3)25-16-23(37-29(34)15-13-22-18-33(7)19-32-22)10-9-11-27(36-8)28(17-26(24)25)38-30(35)31(4,5)6/h9,11-13,15,18-20,23-28H,10,14,16-17H2,1-8H3/b11-9-,15-13+/t23-,24-,25+,26-,27-,28-/m1/s1
InChIKeyANMRZXJOXYEJAH-YQMJKPNSSA-N
XLogP5.91
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 55.91
H-Bond Donors ≤ 50
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 [(4R,4aR,6R,7R,8Z,11R,12aR)-7-methoxy-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,6R,7R,8Z,11R,12aR)-7-methoxy-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,6R,7R,8Z,11R,12aR)-7-methoxy-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 11827515) is [(4R,4aR,6R,7R,8Z,11R,12aR)-7-methoxy-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,6R,7R,8Z,11R,12aR)-7-methoxy-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,6R,7R,8Z,11R,12aR)-7-methoxy-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 CO[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,6R,7R,8Z,11R,12aR)-7-methoxy-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 ANMRZXJOXYEJAH-YQMJKPNSSA-N. The full InChI is InChI=1S/C31H46N2O5/c1-20(2)24-14-12-21(3)25-16-23(37-29(34)15-13-22-18-33(7)19-32-22)10-9-11-27(36-8)28(17-26(24)25)38-30(35)31(4,5)6/h9,11-13,15,18-20,23-28H,10,14,16-17H2,1-8H3/b11-9-,15-13+/t23-,24-,25+,26-,27-,28-/m1/s1.
What are the key properties of [(4R,4aR,6R,7R,8Z,11R,12aR)-7-methoxy-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,6R,7R,8Z,11R,12aR)-7-methoxy-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 526.72 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,6R,7R,8Z,11R,12aR)-7-methoxy-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 11827515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).