(1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene

C30H50 — CID 125030556

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

(1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene (PubChem CID 125030556) has the molecular formula C30H50 and a molecular weight of 410.73 g/mol. Its IUPAC name is (1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene.

Molecular Properties

• Compound Name: (1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene
• PubChem CID: 125030556
• Molecular Formula: C30H50
• Molecular Weight: 410.73 g/mol
• Exact Mass: 410.39
• IUPAC Name: (1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene
• SMILES: CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC=CC(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12
• InChI: InChI=1S/C30H50/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h9,14,20-25H,10-13,15-19H2,1-8H3/t21-,22+,23-,24+,25+,27+,28+,29+,30-/m0/s1
• InChIKey: HCSAGHQZCLFKJB-WFYNVKTDSA-N
• XLogP: 8.91
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.73
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene (CID 125030556) is (1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene.

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

The canonical SMILES for (1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene is CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC=CC(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12.

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

The InChIKey is HCSAGHQZCLFKJB-WFYNVKTDSA-N. The full InChI is InChI=1S/C30H50/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h9,14,20-25H,10-13,15-19H2,1-8H3/t21-,22+,23-,24+,25+,27+,28+,29+,30-/m0/s1.

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

(1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene has a molecular weight of 410.73 g/mol, XLogP of 8.91, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aR,5aR,5bS,7aS,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene is sourced from PubChem (CID 125030556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).