(3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate

C31H50O2 — CID 162983401

About (3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate

(3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate (PubChem CID 162983401) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is (3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate.

Molecular Properties

• Compound Name: (3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate
• PubChem CID: 162983401
• Molecular Formula: C31H50O2
• Molecular Weight: 454.74 g/mol
• Exact Mass: 454.38
• IUPAC Name: (3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate
• SMILES: CC(=O)OC1CCC2(C)C3=CCC4C5C(C(C)C)CCC5(C)CCC4(C)C3CCC2C1(C)C
• InChI: InChI=1S/C31H50O2/c1-19(2)21-13-15-29(6)17-18-30(7)22-11-12-25-28(4,5)26(33-20(3)32)14-16-31(25,8)23(22)9-10-24(30)27(21)29/h9,19,21-22,24-27H,10-18H2,1-8H3
• InChIKey: VGDPOXDWUKAGMW-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.74
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate?

The IUPAC name of (3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate (CID 162983401) is (3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate.

What is the SMILES notation for (3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate?

The canonical SMILES for (3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate is CC(=O)OC1CCC2(C)C3=CCC4C5C(C(C)C)CCC5(C)CCC4(C)C3CCC2C1(C)C.

What is the InChIKey of (3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate?

The InChIKey is VGDPOXDWUKAGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O2/c1-19(2)21-13-15-29(6)17-18-30(7)22-11-12-25-28(4,5)26(33-20(3)32)14-16-31(25,8)23(22)9-10-24(30)27(21)29/h9,19,21-22,24-27H,10-18H2,1-8H3.

What are the key properties of (3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate?

(3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate has a molecular weight of 454.74 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate is sourced from PubChem (CID 162983401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).