(3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

C50H78N3O2+ — CID 176870057

About (3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

(3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (PubChem CID 176870057) has the molecular formula C50H78N3O2+ and a molecular weight of 753.19 g/mol. Its IUPAC name is (3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: (3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 176870057
• Molecular Formula: C50H78N3O2+
• Molecular Weight: 753.19 g/mol
• Exact Mass: 752.61
• IUPAC Name: (3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
• SMILES: C=C(C)C1CC[C@]2(C(=O)NCCCCCCCCCC[n+]3c(C)cc(N)c4ccccc43)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C50H77N3O2/c1-34(2)36-23-28-50(45(55)52-31-17-13-11-9-10-12-14-18-32-53-35(3)33-39(51)37-19-15-16-20-40(37)53)30-29-48(7)38(44(36)50)21-22-42-47(6)26-25-43(54)46(4,5)41(47)24-27-49(42,48)8/h15-16,19-20,33,36,38,41-44,51,54H,1,9-14,17-18,21-32H2,2-8H3,(H,52,55)/p+1/t36?,38?,41?,42?,43-,44?,47-,48+,49+,50-/m0/s1
• InChIKey: QCDIAPJMKXSYCX-MZIJDIKCSA-O
• XLogP: 11.27
• TPSA: 79.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.19
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of (3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide (CID 176870057) is (3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for (3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for (3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is C=C(C)C1CC[C@]2(C(=O)NCCCCCCCCCC[n+]3c(C)cc(N)c4ccccc43)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is QCDIAPJMKXSYCX-MZIJDIKCSA-O. The full InChI is InChI=1S/C50H77N3O2/c1-34(2)36-23-28-50(45(55)52-31-17-13-11-9-10-12-14-18-32-53-35(3)33-39(51)37-19-15-16-20-40(37)53)30-29-48(7)38(44(36)50)21-22-42-47(6)26-25-43(54)46(4,5)41(47)24-27-49(42,48)8/h15-16,19-20,33,36,38,41-44,51,54H,1,9-14,17-18,21-32H2,2-8H3,(H,52,55)/p+1/t36?,38?,41?,42?,43-,44?,47-,48+,49+,50-/m0/s1.

What are the key properties of (3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide?

(3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 753.19 g/mol, XLogP of 11.27, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5aR,5bR,9S,11aR)-N-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 176870057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).