(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

C65H72O7 — CID 10653488

About (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 10653488) has the molecular formula C65H72O7 and a molecular weight of 965.28 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 10653488
• Molecular Formula: C65H72O7
• Molecular Weight: 965.28 g/mol
• Exact Mass: 964.53
• IUPAC Name: (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccc(OC(c5ccccc5)c5ccccc5)c(OC(c5ccccc5)c5ccccc5)c4)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C65H72O7/c1-60(2)37-38-64(59(68)69)39-40-65(49(50(64)42-60)29-31-54-62(5)35-34-55(66)61(3,4)53(62)33-36-63(54,65)6)43-70-56(67)32-28-44-27-30-51(71-57(45-19-11-7-12-20-45)46-21-13-8-14-22-46)52(41-44)72-58(47-23-15-9-16-24-47)48-25-17-10-18-26-48/h7-30,32,41,50,53-54,57-58H,31,33-40,42-43H2,1-6H3,(H,68,69)/b32-28+/t50-,53-,54+,62-,63+,64-,65-/m0/s1
• InChIKey: AMHQXAFCRZJBLH-IBFVPGKTSA-N
• XLogP: 15.02
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.28
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 10653488) is (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccc(OC(c5ccccc5)c5ccccc5)c(OC(c5ccccc5)c5ccccc5)c4)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is AMHQXAFCRZJBLH-IBFVPGKTSA-N. The full InChI is InChI=1S/C65H72O7/c1-60(2)37-38-64(59(68)69)39-40-65(49(50(64)42-60)29-31-54-62(5)35-34-55(66)61(3,4)53(62)33-36-63(54,65)6)43-70-56(67)32-28-44-27-30-51(71-57(45-19-11-7-12-20-45)46-21-13-8-14-22-46)52(41-44)72-58(47-23-15-9-16-24-47)48-25-17-10-18-26-48/h7-30,32,41,50,53-54,57-58H,31,33-40,42-43H2,1-6H3,(H,68,69)/b32-28+/t50-,53-,54+,62-,63+,64-,65-/m0/s1.

What are the key properties of (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 965.28 g/mol, XLogP of 15.02, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 10653488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).