(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid

C30H46O3S — CID 123908524

About (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid

(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid (PubChem CID 123908524) has the molecular formula C30H46O3S and a molecular weight of 486.76 g/mol. Its IUPAC name is (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 123908524
• Molecular Formula: C30H46O3S
• Molecular Weight: 486.76 g/mol
• Exact Mass: 486.32
• IUPAC Name: (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](S)C(C)(C(=O)O)C5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C30H46O3S/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(34)30(7,25(32)33)21(27)9-13-29(24,28)6/h16-18,21-24,34H,8-15H2,1-7H3,(H,32,33)/t17-,18+,21?,22-,23+,24-,26-,27+,28-,29-,30?/m1/s1
• InChIKey: AGVNNFNLQJUOSC-NUXQKBMCSA-N
• XLogP: 7.21
• TPSA: 54.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.76
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid (CID 123908524) is (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid.

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

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

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

The InChIKey is AGVNNFNLQJUOSC-NUXQKBMCSA-N. The full InChI is InChI=1S/C30H46O3S/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(34)30(7,25(32)33)21(27)9-13-29(24,28)6/h16-18,21-24,34H,8-15H2,1-7H3,(H,32,33)/t17-,18+,21?,22-,23+,24-,26-,27+,28-,29-,30?/m1/s1.

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

(3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid has a molecular weight of 486.76 g/mol, XLogP of 7.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-3-sulfanyl-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 123908524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).