4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid

C44H66N2O5 — CID 163475467

About 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid

4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid (PubChem CID 163475467) has the molecular formula C44H66N2O5 and a molecular weight of 703.02 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid
• PubChem CID: 163475467
• Molecular Formula: C44H66N2O5
• Molecular Weight: 703.02 g/mol
• Exact Mass: 702.50
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(CNCCC(=O)NC(C)(CO)CO)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)/t31-,33+,34?,35?,37+,41-,42+,43+,44+/m0/s1
• InChIKey: BZZYMGPTKJCCBV-QKLRSZKXSA-N
• XLogP: 7.87
• TPSA: 118.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.02
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid (CID 163475467) is 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid is C=C(C)[C@@H]1CC[C@]2(CNCCC(=O)NC(C)(CO)CO)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 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid?

The InChIKey is BZZYMGPTKJCCBV-QKLRSZKXSA-N. 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)/t31-,33+,34?,35?,37+,41-,42+,43+,44+/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid?

4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid has a molecular weight of 703.02 g/mol, XLogP of 7.87, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,11aS,13aR,13bR)-3a-[[[3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-3-oxopropyl]amino]methyl]-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-9-yl]benzoic acid is sourced from PubChem (CID 163475467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).