1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol

C42H69NO2 — CID 166794569

About 1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol

1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol (PubChem CID 166794569) has the molecular formula C42H69NO2 and a molecular weight of 620.02 g/mol. Its IUPAC name is 1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol
• PubChem CID: 166794569
• Molecular Formula: C42H69NO2
• Molecular Weight: 620.02 g/mol
• Exact Mass: 619.53
• IUPAC Name: 1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol
• SMILES: CC1CCC(O)(CCN[C@]23CCC[C@@H]2[C@H]2CCC4[C@@]5(C)CC=C(C6=CC[C@H](CO)CC6)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)CC1
• InChI: InChI=1S/C42H69NO2/c1-29-15-22-41(45,23-16-29)26-27-43-42-19-7-8-34(42)33-13-14-36-38(4)20-17-32(31-11-9-30(28-44)10-12-31)37(2,3)35(38)18-21-40(36,6)39(33,5)24-25-42/h11,17,29-30,33-36,43-45H,7-10,12-16,18-28H2,1-6H3/t29?,30-,33+,34+,35?,36?,38-,39+,40+,41?,42-/m0/s1
• InChIKey: OHYAWDRXSMKDJL-FNQXLUAGSA-N
• XLogP: 9.77
• TPSA: 52.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.02
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol?

The IUPAC name of 1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol (CID 166794569) is 1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol.

What is the SMILES notation for 1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol?

The canonical SMILES for 1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CCN[C@]23CCC[C@@H]2[C@H]2CCC4[C@@]5(C)CC=C(C6=CC[C@H](CO)CC6)C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)CC1.

What is the InChIKey of 1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol?

The InChIKey is OHYAWDRXSMKDJL-FNQXLUAGSA-N. The full InChI is InChI=1S/C42H69NO2/c1-29-15-22-41(45,23-16-29)26-27-43-42-19-7-8-34(42)33-13-14-36-38(4)20-17-32(31-11-9-30(28-44)10-12-31)37(2,3)35(38)18-21-40(36,6)39(33,5)24-25-42/h11,17,29-30,33-36,43-45H,7-10,12-16,18-28H2,1-6H3/t29?,30-,33+,34+,35?,36?,38-,39+,40+,41?,42-/m0/s1.

What are the key properties of 1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol?

1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol has a molecular weight of 620.02 g/mol, XLogP of 9.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(3aS,5aR,5bR,11aS,13aR,13bR)-9-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]amino]ethyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 166794569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).