(4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C29H45IO3 — CID 130322812

About (4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 130322812) has the molecular formula C29H45IO3 and a molecular weight of 568.58 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 130322812
• Molecular Formula: C29H45IO3
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.24
• IUPAC Name: (4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4C5(C)CCC(O)[C@@](C)(I)C5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C29H45IO3/c1-24(2)13-15-29(23(32)33)16-14-26(4)18(19(29)17-24)7-8-20-25(3)11-10-22(31)28(6,30)21(25)9-12-27(20,26)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)/t19-,20+,21?,22?,25?,26+,27+,28-,29-/m0/s1
• InChIKey: OEANUBOHWXAGMQ-DHQMWDCZSA-N
• XLogP: 7.40
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 130322812) is (4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4C5(C)CCC(O)[C@@](C)(I)C5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is OEANUBOHWXAGMQ-DHQMWDCZSA-N. The full InChI is InChI=1S/C29H45IO3/c1-24(2)13-15-29(23(32)33)16-14-26(4)18(19(29)17-24)7-8-20-25(3)11-10-22(31)28(6,30)21(25)9-12-27(20,26)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)/t19-,20+,21?,22?,25?,26+,27+,28-,29-/m0/s1.

What are the key properties of (4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 568.58 g/mol, XLogP of 7.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,9S,14bS)-10-hydroxy-9-iodo-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 130322812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).