2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid

C32H50O5 — CID 89429224

About 2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid

2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid (PubChem CID 89429224) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is 2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid
• PubChem CID: 89429224
• Molecular Formula: C32H50O5
• Molecular Weight: 514.75 g/mol
• Exact Mass: 514.37
• IUPAC Name: 2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid
• SMILES: CC1(C)CC[C@]2(CC(=O)O)CC[C@]3(C)C(C(O)C[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1
• InChI: InChI=1S/C32H50O5/c1-27(2)10-12-32(17-24(35)36)13-11-31(7)25(20(32)16-27)21(34)14-23-29(5)15-19(18-33)26(37)28(3,4)22(29)8-9-30(23,31)6/h18,20-23,25,33-34H,8-17H2,1-7H3,(H,35,36)/b19-18-/t20?,21?,22-,23+,25?,29-,30+,31+,32+/m0/s1
• InChIKey: KVOMDGXYLLQANB-IJVCJNQTSA-N
• XLogP: 6.93
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid?

The IUPAC name of 2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid (CID 89429224) is 2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid.

What is the SMILES notation for 2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid?

The canonical SMILES for 2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid is CC1(C)CC[C@]2(CC(=O)O)CC[C@]3(C)C(C(O)C[C@@H]4[C@@]5(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1.

What is the InChIKey of 2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid?

The InChIKey is KVOMDGXYLLQANB-IJVCJNQTSA-N. The full InChI is InChI=1S/C32H50O5/c1-27(2)10-12-32(17-24(35)36)13-11-31(7)25(20(32)16-27)21(34)14-23-29(5)15-19(18-33)26(37)28(3,4)22(29)8-9-30(23,31)6/h18,20-23,25,33-34H,8-17H2,1-7H3,(H,35,36)/b19-18-/t20?,21?,22-,23+,25?,29-,30+,31+,32+/m0/s1.

What are the key properties of 2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid?

2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid has a molecular weight of 514.75 g/mol, XLogP of 6.93, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aR,6aR,6aR,6bR,8aR,11Z,12aR,14R)-14-hydroxy-11-(hydroxymethylidene)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,3,4,5,6,6a,7,8,8a,12,13,14,14a,14b-tetradecahydropicen-4a-yl]acetic acid is sourced from PubChem (CID 89429224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).