1-[(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]-2-aminoethanol

C32H55NO — CID 71079404

About 1-[(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]-2-aminoethanol

1-[(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]-2-aminoethanol (PubChem CID 71079404) has the molecular formula C32H55NO and a molecular weight of 469.80 g/mol. Its IUPAC name is 1-[(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]-2-aminoethanol.

Molecular Properties

• Compound Name: 1-[(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]-2-aminoethanol
• PubChem CID: 71079404
• Molecular Formula: C32H55NO
• Molecular Weight: 469.80 g/mol
• Exact Mass: 469.43
• IUPAC Name: 1-[(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]-2-aminoethanol
• 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)CN)CC1
• InChI: InChI=1S/C32H55NO/c1-20(2)22-12-16-32(26(34)19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-11-21(3)28(4,5)24(29)13-15-31(25,30)8/h20-21,23-26,34H,9-19,33H2,1-8H3/t21-,23+,24-,25+,26?,29-,30+,31+,32+/m0/s1
• InChIKey: RODWXVVWYQCAGL-AKZZDFKISA-N
• XLogP: 7.74
• TPSA: 46.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.80
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(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]-2-aminoethanol?

The IUPAC name of 1-[(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]-2-aminoethanol (CID 71079404) is 1-[(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]-2-aminoethanol.

What is the SMILES notation for 1-[(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]-2-aminoethanol?

The canonical SMILES for 1-[(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]-2-aminoethanol 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)CN)CC1.

What is the InChIKey of 1-[(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]-2-aminoethanol?

The InChIKey is RODWXVVWYQCAGL-AKZZDFKISA-N. The full InChI is InChI=1S/C32H55NO/c1-20(2)22-12-16-32(26(34)19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-11-21(3)28(4,5)24(29)13-15-31(25,30)8/h20-21,23-26,34H,9-19,33H2,1-8H3/t21-,23+,24-,25+,26?,29-,30+,31+,32+/m0/s1.

What are the key properties of 1-[(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]-2-aminoethanol?

1-[(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]-2-aminoethanol has a molecular weight of 469.80 g/mol, XLogP of 7.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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]-2-aminoethanol is sourced from PubChem (CID 71079404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).