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

C26H38N2O3 — CID 91401305

IUPAC[(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC1=CC[C@H](C(C)C)[C@H]2CC(CO)CC=CC[C@@H](OC(=O)C=Cc3cn(C)cn3)C[C@@H]12
InChIInChI=1S/C26H38N2O3/c1-18(2)23-11-9-19(3)24-14-22(8-6-5-7-20(16-29)13-25(23)24)31-26(30)12-10-21-15-28(4)17-27-21/h5-6,9-10,12,15,17-18,20,22-25,29H,7-8,11,13-14,16H2,1-4H3/t20?,22-,23-,24+,25-/m1/s1
InChIKeyLOILTCZFMSINKF-BKOMXBJOSA-N
MW426.60 g/mol
LogP4.94
Rot. Bonds5

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

[(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 91401305) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is [(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID91401305
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Name[(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC1=CC[C@H](C(C)C)[C@H]2CC(CO)CC=CC[C@@H](OC(=O)C=Cc3cn(C)cn3)C[C@@H]12
InChIInChI=1S/C26H38N2O3/c1-18(2)23-11-9-19(3)24-14-22(8-6-5-7-20(16-29)13-25(23)24)31-26(30)12-10-21-15-28(4)17-27-21/h5-6,9-10,12,15,17-18,20,22-25,29H,7-8,11,13-14,16H2,1-4H3/t20?,22-,23-,24+,25-/m1/s1
InChIKeyLOILTCZFMSINKF-BKOMXBJOSA-N
XLogP4.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of [(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate (CID 91401305) is [(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for [(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate is CC1=CC[C@H](C(C)C)[C@H]2CC(CO)CC=CC[C@@H](OC(=O)C=Cc3cn(C)cn3)C[C@@H]12.
What is the InChIKey of [(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is LOILTCZFMSINKF-BKOMXBJOSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-18(2)23-11-9-19(3)24-14-22(8-6-5-7-20(16-29)13-25(23)24)31-26(30)12-10-21-15-28(4)17-27-21/h5-6,9-10,12,15,17-18,20,22-25,29H,7-8,11,13-14,16H2,1-4H3/t20?,22-,23-,24+,25-/m1/s1.
What are the key properties of [(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate?
[(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 426.60 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,6R,12aR)-11-(hydroxymethyl)-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] 3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 91401305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).