[(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol

C35H58OS2 — CID 89254804

About [(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol

[(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol (PubChem CID 89254804) has the molecular formula C35H58OS2 and a molecular weight of 558.98 g/mol. Its IUPAC name is [(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol.

Molecular Properties

• Compound Name: [(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol
• PubChem CID: 89254804
• Molecular Formula: C35H58OS2
• Molecular Weight: 558.98 g/mol
• Exact Mass: 558.39
• IUPAC Name: [(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)C2SCCCS2)CC1
• InChI: InChI=1S/C35H58OS2/c1-22(2)24-13-17-35(29(36)30-37-20-9-21-38-30)19-18-33(7)25(28(24)35)10-11-27-32(6)15-12-23(3)31(4,5)26(32)14-16-34(27,33)8/h22-23,25-27,29-30,36H,9-21H2,1-8H3/t23-,25+,26-,27+,29?,32-,33+,34+,35-/m0/s1
• InChIKey: ZIZPNCZZPUIBHB-MITZSXCLSA-N
• XLogP: 9.98
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.98
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol?

The IUPAC name of [(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol (CID 89254804) is [(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol.

What is the SMILES notation for [(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol?

The canonical SMILES for [(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(O)C2SCCCS2)CC1.

What is the InChIKey of [(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol?

The InChIKey is ZIZPNCZZPUIBHB-MITZSXCLSA-N. The full InChI is InChI=1S/C35H58OS2/c1-22(2)24-13-17-35(29(36)30-37-20-9-21-38-30)19-18-33(7)25(28(24)35)10-11-27-32(6)15-12-23(3)31(4,5)26(32)14-16-34(27,33)8/h22-23,25-27,29-30,36H,9-21H2,1-8H3/t23-,25+,26-,27+,29?,32-,33+,34+,35-/m0/s1.

What are the key properties of [(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol?

[(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol has a molecular weight of 558.98 g/mol, XLogP of 9.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5aR,5bR,7aS,9S,11aS,11bR,13aS)-5a,5b,8,8,9,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3a-yl]-(1,3-dithian-2-yl)methanol is sourced from PubChem (CID 89254804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).