(14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane

C30H50O3 — CID 145052176

About (14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane

(14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane (PubChem CID 145052176) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane.

Molecular Properties

• Compound Name: (14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane
• PubChem CID: 145052176
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane
• SMILES: CC.CC1CCCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C(C)(C)C(O)CCC34C)[C@H]12
• InChI: InChI=1S/C28H44O3.C2H6/c1-17-7-6-13-28(24(30)31)16-10-19-18(23(17)28)8-9-21-26(19,4)14-11-20-25(2,3)22(29)12-15-27(20,21)5;1-2/h8,17,19-23,29H,6-7,9-16H2,1-5H3,(H,30,31);1-2H3/t17?,19?,20?,21?,22?,23-,26?,27?,28?;/m0./s1
• InChIKey: WANNUUWIDNEIKS-HAXGFCKKSA-N
• XLogP: 7.48
• 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	458.73
LogP ≤ 5	7.48
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 (14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane?

The IUPAC name of (14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane (CID 145052176) is (14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane.

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

The canonical SMILES for (14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane is CC.CC1CCCC2(C(=O)O)CCC3C(=CCC4C3(C)CCC3C(C)(C)C(O)CCC34C)[C@H]12.

What is the InChIKey of (14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane?

The InChIKey is WANNUUWIDNEIKS-HAXGFCKKSA-N. The full InChI is InChI=1S/C28H44O3.C2H6/c1-17-7-6-13-28(24(30)31)16-10-19-18(23(17)28)8-9-21-26(19,4)14-11-20-25(2,3)22(29)12-15-27(20,21)5;1-2/h8,17,19-23,29H,6-7,9-16H2,1-5H3,(H,30,31);1-2H3/t17?,19?,20?,21?,22?,23-,26?,27?,28?;/m0./s1.

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

(14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane has a molecular weight of 458.73 g/mol, XLogP of 7.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (14bS)-10-hydroxy-1,6b,9,9,12a-pentamethyl-1,2,3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-hexadecahydropicene-4a-carboxylic acid;ethane is sourced from PubChem (CID 145052176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).