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

C33H48N2O8 — CID 59987689

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

[(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 59987689) has the molecular formula C33H48N2O8 and a molecular weight of 600.75 g/mol. Its IUPAC name is [(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
• PubChem CID: 59987689
• Molecular Formula: C33H48N2O8
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.34
• IUPAC Name: [(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
• SMILES: CC(=O)OC1C(O)[C@@H](O)CO[C@H]1OCC1C/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]2C1
• InChI: InChI=1S/C33H48N2O8/c1-20(2)26-12-10-21(3)27-15-25(43-30(38)13-11-24-16-35(5)19-34-24)9-7-6-8-23(14-28(26)27)17-40-33-32(42-22(4)36)31(39)29(37)18-41-33/h6-7,10-11,13,16,19-20,23,25-29,31-33,37,39H,8-9,12,14-15,17-18H2,1-5H3/b7-6-,13-11+/t23?,25-,26-,27+,28-,29+,31?,32?,33-/m1/s1
• InChIKey: OWSZODSIRDGVMN-PHSCZERPSA-N
• XLogP: 3.97
• TPSA: 129.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?

The IUPAC name of [(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 59987689) is [(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

What is the SMILES notation for [(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?

The canonical SMILES for [(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is CC(=O)OC1C(O)[C@@H](O)CO[C@H]1OCC1C/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]2C1.

What is the InChIKey of [(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?

The InChIKey is OWSZODSIRDGVMN-PHSCZERPSA-N. The full InChI is InChI=1S/C33H48N2O8/c1-20(2)26-12-10-21(3)27-15-25(43-30(38)13-11-24-16-35(5)19-34-24)9-7-6-8-23(14-28(26)27)17-40-33-32(42-22(4)36)31(39)29(37)18-41-33/h6-7,10-11,13,16,19-20,23,25-29,31-33,37,39H,8-9,12,14-15,17-18H2,1-5H3/b7-6-,13-11+/t23?,25-,26-,27+,28-,29+,31?,32?,33-/m1/s1.

What are the key properties of [(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?

[(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 600.75 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4aR,6R,8Z,12aR)-11-[[(2R,5S)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-4-methyl-1-propan-2-yl-1,2,4a,5,6,7,10,11,12,12a-decahydrobenzo[10]annulen-6-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 59987689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).