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

C31H54S — CID 174910159

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

(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol (PubChem CID 174910159) has the molecular formula C31H54S and a molecular weight of 458.84 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol.

Molecular Properties

• Compound Name: (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol
• PubChem CID: 174910159
• Molecular Formula: C31H54S
• Molecular Weight: 458.84 g/mol
• Exact Mass: 458.39
• IUPAC Name: (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol
• SMILES: C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CCC(S)C(C)(C)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C
• InChI: InChI=1S/C31H54S/c1-20-12-14-27(5)16-17-28(6)22(25(27)21(20)2)10-11-23-29(28,7)18-19-31(9)26(3,4)24(32)13-15-30(23,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21+,22-,23+,24?,25+,27-,28-,29-,30-,31+/m1/s1
• InChIKey: QJZNJNSUDUAWKF-CDAXIDBNSA-N
• XLogP: 9.43
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.84
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol?

The IUPAC name of (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol (CID 174910159) is (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol.

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

The canonical SMILES for (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol is C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CCC(S)C(C)(C)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC[C@H]1C.

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

The InChIKey is QJZNJNSUDUAWKF-CDAXIDBNSA-N. The full InChI is InChI=1S/C31H54S/c1-20-12-14-27(5)16-17-28(6)22(25(27)21(20)2)10-11-23-29(28,7)18-19-31(9)26(3,4)24(32)13-15-30(23,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21+,22-,23+,24?,25+,27-,28-,29-,30-,31+/m1/s1.

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

(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol has a molecular weight of 458.84 g/mol, XLogP of 9.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aS,14bR)-4,4,4a,6a,6b,8a,11,12,14b-nonamethyl-1,2,3,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicene-3-thiol is sourced from PubChem (CID 174910159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).