(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1-pent-4-enyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3-thiol

C35H60S — CID 174899684

About (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1-pent-4-enyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3-thiol

(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1-pent-4-enyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3-thiol (PubChem CID 174899684) has the molecular formula C35H60S and a molecular weight of 512.93 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1-pent-4-enyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3-thiol.

Molecular Properties

• Compound Name: (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1-pent-4-enyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3-thiol
• PubChem CID: 174899684
• Molecular Formula: C35H60S
• Molecular Weight: 512.93 g/mol
• Exact Mass: 512.44
• IUPAC Name: (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1-pent-4-enyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3-thiol
• SMILES: C=CCCCC1CC(S)C(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]12C
• InChI: InChI=1S/C35H60S/c1-10-11-12-13-25-22-29(36)31(4,5)27-17-19-34(8)28(35(25,27)9)15-14-26-30-24(3)23(2)16-18-32(30,6)20-21-33(26,34)7/h10,23-30,36H,1,11-22H2,2-9H3/t23-,24+,25?,26-,27+,28+,29?,30+,32-,33-,34-,35+/m1/s1
• InChIKey: RYHFOXJDKSPQBT-RZHFRIGMSA-N
• XLogP: 10.62
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.93
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1-pent-4-enyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3-thiol (CID 174899684) is (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1-pent-4-enyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3-thiol.

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

The canonical SMILES for (4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1-pent-4-enyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3-thiol is C=CCCCC1CC(S)C(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)[C@@]12C.

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

The InChIKey is RYHFOXJDKSPQBT-RZHFRIGMSA-N. The full InChI is InChI=1S/C35H60S/c1-10-11-12-13-25-22-29(36)31(4,5)27-17-19-34(8)28(35(25,27)9)15-14-26-30-24(3)23(2)16-18-32(30,6)20-21-33(26,34)7/h10,23-30,36H,1,11-22H2,2-9H3/t23-,24+,25?,26-,27+,28+,29?,30+,32-,33-,34-,35+/m1/s1.

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

(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1-pent-4-enyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3-thiol has a molecular weight of 512.93 g/mol, XLogP of 10.62, 4 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,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1-pent-4-enyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picene-3-thiol is sourced from PubChem (CID 174899684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).