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

C30H44N2O5 — CID 90740353

IUPAC[(4R,4aR,6S,7S,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate
SMILESCC1=CC[C@H](C(C)C)[C@H]2C[C@H](OC(=O)C(C)(C)C)[C@@H](O)C=CC[C@@H](OC(=O)C=Cc3cn(C)cn3)C[C@@H]12
InChIInChI=1S/C30H44N2O5/c1-19(2)23-13-11-20(3)24-15-22(36-28(34)14-12-21-17-32(7)18-31-21)9-8-10-26(33)27(16-25(23)24)37-29(35)30(4,5)6/h8,10-12,14,17-19,22-27,33H,9,13,15-16H2,1-7H3/t22-,23-,24+,25-,26+,27+/m1/s1
InChIKeyREGAAYOZAUTNGD-PJZCFIFPSA-N
MW512.69 g/mol
LogP5.26
Rot. Bonds5

About [(4R,4aR,6S,7S,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-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,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate (PubChem CID 90740353) has the molecular formula C30H44N2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is [(4R,4aR,6S,7S,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-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,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate
PubChem CID90740353
Molecular FormulaC30H44N2O5
Molecular Weight512.69 g/mol
Exact Mass512.33
IUPAC Name[(4R,4aR,6S,7S,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate
SMILESCC1=CC[C@H](C(C)C)[C@H]2C[C@H](OC(=O)C(C)(C)C)[C@@H](O)C=CC[C@@H](OC(=O)C=Cc3cn(C)cn3)C[C@@H]12
InChIInChI=1S/C30H44N2O5/c1-19(2)23-13-11-20(3)24-15-22(36-28(34)14-12-21-17-32(7)18-31-21)9-8-10-26(33)27(16-25(23)24)37-29(35)30(4,5)6/h8,10-12,14,17-19,22-27,33H,9,13,15-16H2,1-7H3/t22-,23-,24+,25-,26+,27+/m1/s1
InChIKeyREGAAYOZAUTNGD-PJZCFIFPSA-N
XLogP5.26
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.26
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 [(4R,4aR,6S,7S,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-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,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-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,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate (CID 90740353) is [(4R,4aR,6S,7S,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-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,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-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,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-4-propan-2-yl-3,4,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 2,2-dimethylpropanoate is CC1=CC[C@H](C(C)C)[C@H]2C[C@H](OC(=O)C(C)(C)C)[C@@H](O)C=CC[C@@H](OC(=O)C=Cc3cn(C)cn3)C[C@@H]12.
What is the InChIKey of [(4R,4aR,6S,7S,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-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 REGAAYOZAUTNGD-PJZCFIFPSA-N. The full InChI is InChI=1S/C30H44N2O5/c1-19(2)23-13-11-20(3)24-15-22(36-28(34)14-12-21-17-32(7)18-31-21)9-8-10-26(33)27(16-25(23)24)37-29(35)30(4,5)6/h8,10-12,14,17-19,22-27,33H,9,13,15-16H2,1-7H3/t22-,23-,24+,25-,26+,27+/m1/s1.
What are the key properties of [(4R,4aR,6S,7S,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-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,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-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 512.69 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,6S,7S,11R,12aR)-7-hydroxy-1-methyl-11-[3-(1-methylimidazol-4-yl)prop-2-enoyloxy]-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 90740353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).