[11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate

C32H51ClO3 — CID 162901061

About [11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate

[11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate (PubChem CID 162901061) has the molecular formula C32H51ClO3 and a molecular weight of 519.21 g/mol. Its IUPAC name is [11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

Molecular Properties

• Compound Name: [11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• PubChem CID: 162901061
• Molecular Formula: C32H51ClO3
• Molecular Weight: 519.21 g/mol
• Exact Mass: 518.35
• IUPAC Name: [11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
• SMILES: CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(CCl)=CC(O)C4(C)CCC23C)C1(C)C
• InChI: InChI=1S/C32H51ClO3/c1-19-21(18-33)17-25(35)30(6)15-16-31(7)22(27(19)30)9-10-24-29(5)13-12-26(36-20(2)34)28(3,4)23(29)11-14-32(24,31)8/h17,19,22-27,35H,9-16,18H2,1-8H3
• InChIKey: WLMOBFMSWMCZEY-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.21
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

The IUPAC name of [11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate (CID 162901061) is [11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate.

What is the SMILES notation for [11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

The canonical SMILES for [11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate is CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C(CCl)=CC(O)C4(C)CCC23C)C1(C)C.

What is the InChIKey of [11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

The InChIKey is WLMOBFMSWMCZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51ClO3/c1-19-21(18-33)17-25(35)30(6)15-16-31(7)22(27(19)30)9-10-24-29(5)13-12-26(36-20(2)34)28(3,4)23(29)11-14-32(24,31)8/h17,19,22-27,35H,9-16,18H2,1-8H3.

What are the key properties of [11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate?

[11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate has a molecular weight of 519.21 g/mol, XLogP of 7.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate is sourced from PubChem (CID 162901061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).