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

C27H42O3 — CID 139407039

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

(4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid (PubChem CID 139407039) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
• PubChem CID: 139407039
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CCC3C(=CCC4[C@@]5(C)CC[C@H](O)CC5CC[C@@]34C)[C@@H]2C1
• InChI: InChI=1S/C27H42O3/c1-24(2)13-14-27(23(29)30)12-9-20-19(21(27)16-24)5-6-22-25(3)11-8-18(28)15-17(25)7-10-26(20,22)4/h5,17-18,20-22,28H,6-16H2,1-4H3,(H,29,30)/t17?,18-,20?,21-,22?,25-,26-,27+/m0/s1
• InChIKey: HPKWLQNPMYSHRR-NVMKKOBRSA-N
• XLogP: 6.21
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
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 (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid?

The IUPAC name of (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid (CID 139407039) is (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid.

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

The canonical SMILES for (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CCC3C(=CCC4[C@@]5(C)CC[C@H](O)CC5CC[C@@]34C)[C@@H]2C1.

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

The InChIKey is HPKWLQNPMYSHRR-NVMKKOBRSA-N. The full InChI is InChI=1S/C27H42O3/c1-24(2)13-14-27(23(29)30)12-9-20-19(21(27)16-24)5-6-22-25(3)11-8-18(28)15-17(25)7-10-26(20,22)4/h5,17-18,20-22,28H,6-16H2,1-4H3,(H,29,30)/t17?,18-,20?,21-,22?,25-,26-,27+/m0/s1.

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

(4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid has a molecular weight of 414.63 g/mol, XLogP of 6.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6bR,10S,12aS,14bS)-10-hydroxy-2,2,6b,12a-tetramethyl-1,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 139407039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).