(4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate

C39H56O4 — CID 162912804

About (4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate

(4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162912804) has the molecular formula C39H56O4 and a molecular weight of 588.87 g/mol. Its IUPAC name is (4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: (4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162912804
• Molecular Formula: C39H56O4
• Molecular Weight: 588.87 g/mol
• Exact Mass: 588.42
• IUPAC Name: (4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: CC1C(OC(=O)C=Cc2ccc(O)cc2)CCC2C1(C)CC(=O)C1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C
• InChI: InChI=1S/C39H56O4/c1-25-29(43-32(42)16-11-26-9-12-27(40)13-10-26)14-15-30-36(5)20-22-38(7)31-24-34(2,3)17-18-35(31,4)19-21-39(38,8)33(36)28(41)23-37(25,30)6/h9-13,16,25,29-31,33,40H,14-15,17-24H2,1-8H3
• InChIKey: SSWLRBBYBACDNT-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.87
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of (4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate (CID 162912804) is (4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate.

What is the SMILES notation for (4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate?

The canonical SMILES for (4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate is CC1C(OC(=O)C=Cc2ccc(O)cc2)CCC2C1(C)CC(=O)C1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C.

What is the InChIKey of (4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate?

The InChIKey is SSWLRBBYBACDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O4/c1-25-29(43-32(42)16-11-26-9-12-27(40)13-10-26)14-15-30-36(5)20-22-38(7)31-24-34(2,3)17-18-35(31,4)19-21-39(38,8)33(36)28(41)23-37(25,30)6/h9-13,16,25,29-31,33,40H,14-15,17-24H2,1-8H3.

What are the key properties of (4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate?

(4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 588.87 g/mol, XLogP of 9.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4a,6a,6b,8a,11,11,14a-octamethyl-6-oxo-2,3,4,5,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl) 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162912804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).