methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C41H58O7 — CID 162919464

About methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 162919464) has the molecular formula C41H58O7 and a molecular weight of 662.91 g/mol. Its IUPAC name is methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 162919464
• Molecular Formula: C41H58O7
• Molecular Weight: 662.91 g/mol
• Exact Mass: 662.42
• IUPAC Name: methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](OC(=O)C=Cc5ccc(O)c(OC)c5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C41H58O7/c1-24-16-19-41(36(45)47-9)21-20-39(6)27(34(41)25(24)2)12-14-32-38(5)23-29(43)35(37(3,4)31(38)17-18-40(32,39)7)48-33(44)15-11-26-10-13-28(42)30(22-26)46-8/h10-13,15,22,24-25,29,31-32,34-35,42-43H,14,16-21,23H2,1-9H3/t24-,25+,29-,31+,32-,34+,35-,38+,39-,40-,41+/m1/s1
• InChIKey: YFQNPQXDQIZKSV-VBFMNYJBSA-N
• XLogP: 8.13
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.91
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The IUPAC name of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 162919464) is methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](OC(=O)C=Cc5ccc(O)c(OC)c5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The InChIKey is YFQNPQXDQIZKSV-VBFMNYJBSA-N. The full InChI is InChI=1S/C41H58O7/c1-24-16-19-41(36(45)47-9)21-20-39(6)27(34(41)25(24)2)12-14-32-38(5)23-29(43)35(37(3,4)31(38)17-18-40(32,39)7)48-33(44)15-11-26-10-13-28(42)30(22-26)46-8/h10-13,15,22,24-25,29,31-32,34-35,42-43H,14,16-21,23H2,1-9H3/t24-,25+,29-,31+,32-,34+,35-,38+,39-,40-,41+/m1/s1.

What are the key properties of methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 662.91 g/mol, XLogP of 8.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-11-hydroxy-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 162919464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).