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

C30H46O3 — CID 22297572

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

(4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid (PubChem CID 22297572) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid
• PubChem CID: 22297572
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: (4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33)/t20?,21?,23-,27-,28+,29+,30-/m0/s1
• InChIKey: KICUTMUDQMLBSF-MSBLBJFJSA-N
• XLogP: 7.15
• 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	454.70
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid (CID 22297572) is (4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid.

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

The canonical SMILES for (4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1.

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

The InChIKey is KICUTMUDQMLBSF-MSBLBJFJSA-N. The full InChI is InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33)/t20?,21?,23-,27-,28+,29+,30-/m0/s1.

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

(4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid has a molecular weight of 454.70 g/mol, XLogP of 7.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 22297572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).