[4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

C41H60O6 — CID 162826733

About [4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

[4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 162826733) has the molecular formula C41H60O6 and a molecular weight of 648.93 g/mol. Its IUPAC name is [4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 162826733
• Molecular Formula: C41H60O6
• Molecular Weight: 648.93 g/mol
• Exact Mass: 648.44
• IUPAC Name: [4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES: C=C(C)C1CCC2C(CO)CC3(C)C(CCC4C5(C)CCC(OC(=O)C=Cc6cc(OC)c(O)c(OC)c6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C41H60O6/c1-24(2)27-11-12-28-26(23-42)22-41(7)29(36(27)28)13-14-33-39(5)18-17-34(38(3,4)32(39)16-19-40(33,41)6)47-35(43)15-10-25-20-30(45-8)37(44)31(21-25)46-9/h10,15,20-21,26-29,32-34,36,42,44H,1,11-14,16-19,22-23H2,2-9H3
• InChIKey: QEELPUOHQOXIAZ-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.93
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
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 [4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (CID 162826733) is [4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is C=C(C)C1CCC2C(CO)CC3(C)C(CCC4C5(C)CCC(OC(=O)C=Cc6cc(OC)c(O)c(OC)c6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of [4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

The InChIKey is QEELPUOHQOXIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O6/c1-24(2)27-11-12-28-26(23-42)22-41(7)29(36(27)28)13-14-33-39(5)18-17-34(38(3,4)32(39)16-19-40(33,41)6)47-35(43)15-10-25-20-30(45-8)37(44)31(21-25)46-9/h10,15,20-21,26-29,32-34,36,42,44H,1,11-14,16-19,22-23H2,2-9H3.

What are the key properties of [4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate?

[4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 648.93 g/mol, XLogP of 8.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162826733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).