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

C29H40N2O6 — CID 59987659

IUPAC[(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@H](OC(=O)/C=C/c2cn(C)cn2)C/C=C\[C@H]1OC(C)=O
InChIInChI=1S/C29H40N2O6/c1-18(2)24-12-10-19(3)25-14-23(37-29(34)13-11-22-16-31(6)17-30-22)8-7-9-27(35-20(4)32)28(15-26(24)25)36-21(5)33/h7,9-11,13,16-18,23-28H,8,12,14-15H2,1-6H3/b9-7-,13-11+/t23-,24-,25+,26-,27-,28+/m1/s1
InChIKeyXIIUXKVVLIFQRE-LXDYTTJWSA-N
MW512.65 g/mol
LogP4.80
Rot. Bonds6

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

[(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 59987659) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is [(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID59987659
Molecular FormulaC29H40N2O6
Molecular Weight512.65 g/mol
Exact Mass512.29
IUPAC Name[(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC(=O)O[C@H]1C[C@@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@H](OC(=O)/C=C/c2cn(C)cn2)C/C=C\[C@H]1OC(C)=O
InChIInChI=1S/C29H40N2O6/c1-18(2)24-12-10-19(3)25-14-23(37-29(34)13-11-22-16-31(6)17-30-22)8-7-9-27(35-20(4)32)28(15-26(24)25)36-21(5)33/h7,9-11,13,16-18,23-28H,8,12,14-15H2,1-6H3/b9-7-,13-11+/t23-,24-,25+,26-,27-,28+/m1/s1
InChIKeyXIIUXKVVLIFQRE-LXDYTTJWSA-N
XLogP4.80
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.80
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,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of [(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 59987659) is [(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for [(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is CC(=O)O[C@H]1C[C@@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2C[C@H](OC(=O)/C=C/c2cn(C)cn2)C/C=C\[C@H]1OC(C)=O.
What is the InChIKey of [(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is XIIUXKVVLIFQRE-LXDYTTJWSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-18(2)24-12-10-19(3)25-14-23(37-29(34)13-11-22-16-31(6)17-30-22)8-7-9-27(35-20(4)32)28(15-26(24)25)36-21(5)33/h7,9-11,13,16-18,23-28H,8,12,14-15H2,1-6H3/b9-7-,13-11+/t23-,24-,25+,26-,27-,28+/m1/s1.
What are the key properties of [(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
[(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 512.65 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,6S,7R,8Z,11R,12aR)-6,7-diacetyloxy-1-methyl-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-11-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 59987659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).