5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol

C38H63NO — CID 155028791

About 5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol

5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol (PubChem CID 155028791) has the molecular formula C38H63NO and a molecular weight of 549.93 g/mol. Its IUPAC name is 5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol.

Molecular Properties

• Compound Name: 5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol
• PubChem CID: 155028791
• Molecular Formula: C38H63NO
• Molecular Weight: 549.93 g/mol
• Exact Mass: 549.49
• IUPAC Name: 5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol
• SMILES: CC1CC=C(C2=CCC3(C)C(CCC4(C)C3CCC3C5CCCC5(NCCCC(C)(C)O)CC[C@]34C)C2C)CC1
• InChI: InChI=1S/C38H63NO/c1-26-11-13-28(14-12-26)29-17-21-35(5)30(27(29)2)18-22-37(7)33(35)16-15-31-32-10-8-20-38(32,24-23-36(31,37)6)39-25-9-19-34(3,4)40/h13,17,26-27,30-33,39-40H,8-12,14-16,18-25H2,1-7H3/t26?,27?,30?,31?,32?,33?,35?,36-,37?,38?/m1/s1
• InChIKey: HKDOCHLZWJXMOG-WFJALRAASA-N
• XLogP: 9.63
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.93
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol?

The IUPAC name of 5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol (CID 155028791) is 5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol.

What is the SMILES notation for 5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol?

The canonical SMILES for 5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol is CC1CC=C(C2=CCC3(C)C(CCC4(C)C3CCC3C5CCCC5(NCCCC(C)(C)O)CC[C@]34C)C2C)CC1.

What is the InChIKey of 5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol?

The InChIKey is HKDOCHLZWJXMOG-WFJALRAASA-N. The full InChI is InChI=1S/C38H63NO/c1-26-11-13-28(14-12-26)29-17-21-35(5)30(27(29)2)18-22-37(7)33(35)16-15-31-32-10-8-20-38(32,24-23-36(31,37)6)39-25-9-19-34(3,4)40/h13,17,26-27,30-33,39-40H,8-12,14-16,18-25H2,1-7H3/t26?,27?,30?,31?,32?,33?,35?,36-,37?,38?/m1/s1.

What are the key properties of 5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol?

5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol has a molecular weight of 549.93 g/mol, XLogP of 9.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5aR)-5a,5b,8,11a-tetramethyl-9-(4-methylcyclohexen-1-yl)-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-3a-yl]amino]-2-methylpentan-2-ol is sourced from PubChem (CID 155028791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).