[2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium

C44H67N2O5+ — CID 163475466

About [2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium

[2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium (PubChem CID 163475466) has the molecular formula C44H67N2O5+ and a molecular weight of 704.03 g/mol. Its IUPAC name is [2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium.

Molecular Properties

• Compound Name: [2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium
• PubChem CID: 163475466
• Molecular Formula: C44H67N2O5+
• Molecular Weight: 704.03 g/mol
• Exact Mass: 703.50
• IUPAC Name: [2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium
• SMILES: C=C(C)[C@@H]1CC[C@]2(CNCCC(=O)NC(C)(CO)C[OH2+])CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H66N2O5/c1-28(2)31-15-21-44(25-45-24-18-36(49)46-40(5,26-47)27-48)23-22-42(7)33(37(31)44)13-14-35-41(6)19-16-32(29-9-11-30(12-10-29)38(50)51)39(3,4)34(41)17-20-43(35,42)8/h9-12,16,31,33-35,37,45,47-48H,1,13-15,17-27H2,2-8H3,(H,46,49)(H,50,51)/p+1/t31-,33+,34?,35?,37+,41-,42+,43+,44+/m0/s1
• InChIKey: BZZYMGPTKJCCBV-QKLRSZKXSA-O
• XLogP: 7.61
• TPSA: 121.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.03
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium?

The IUPAC name of [2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium (CID 163475466) is [2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium.

What is the SMILES notation for [2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium?

The canonical SMILES for [2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium is C=C(C)[C@@H]1CC[C@]2(CNCCC(=O)NC(C)(CO)C[OH2+])CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of [2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium?

The InChIKey is BZZYMGPTKJCCBV-QKLRSZKXSA-O. The full InChI is InChI=1S/C44H66N2O5/c1-28(2)31-15-21-44(25-45-24-18-36(49)46-40(5,26-47)27-48)23-22-42(7)33(37(31)44)13-14-35-41(6)19-16-32(29-9-11-30(12-10-29)38(50)51)39(3,4)34(41)17-20-43(35,42)8/h9-12,16,31,33-35,37,45,47-48H,1,13-15,17-27H2,2-8H3,(H,46,49)(H,50,51)/p+1/t31-,33+,34?,35?,37+,41-,42+,43+,44+/m0/s1.

What are the key properties of [2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium?

[2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium has a molecular weight of 704.03 g/mol, XLogP of 7.61, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-9-(4-carboxyphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methylamino]propanoylamino]-3-hydroxy-2-methylpropyl]oxidanium is sourced from PubChem (CID 163475466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).