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

C30H48O3 — CID 163002147

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

(1S,2R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-5-carboxylic acid (PubChem CID 163002147) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (1S,2R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-5-carboxylic acid
• PubChem CID: 163002147
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: (1S,2R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-5-carboxylic acid
• SMILES: C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](C(=O)O)[C@@H]2CC[C@H]1C
• InChI: InChI=1S/C30H48O3/c1-17-8-9-19-20(26(32)33)16-30(7)21(25(19)18(17)2)10-11-23-28(5)14-13-24(31)27(3,4)22(28)12-15-29(23,30)6/h10,17-20,22-25,31H,8-9,11-16H2,1-7H3,(H,32,33)/t17-,18+,19+,20+,22+,23-,24+,25-,28+,29-,30-/m1/s1
• InChIKey: MGOSOJYXPFWQRF-DIDRIAFMSA-N
• XLogP: 6.95
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	6.95
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 (1S,2R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-5-carboxylic acid?

The IUPAC name of (1S,2R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-5-carboxylic acid (CID 163002147) is (1S,2R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-5-carboxylic acid.

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

The canonical SMILES for (1S,2R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-5-carboxylic acid is C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](C(=O)O)[C@@H]2CC[C@H]1C.

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

The InChIKey is MGOSOJYXPFWQRF-DIDRIAFMSA-N. The full InChI is InChI=1S/C30H48O3/c1-17-8-9-19-20(26(32)33)16-30(7)21(25(19)18(17)2)10-11-23-28(5)14-13-24(31)27(3,4)22(28)12-15-29(23,30)6/h10,17-20,22-25,31H,8-9,11-16H2,1-7H3,(H,32,33)/t17-,18+,19+,20+,22+,23-,24+,25-,28+,29-,30-/m1/s1.

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

(1S,2R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-5-carboxylic acid has a molecular weight of 456.71 g/mol, XLogP of 6.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-5-carboxylic acid is sourced from PubChem (CID 163002147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).