(2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid

C44H67NO5 — CID 67286729

About (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 67286729) has the molecular formula C44H67NO5 and a molecular weight of 690.02 g/mol. Its IUPAC name is (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 67286729
• Molecular Formula: C44H67NO5
• Molecular Weight: 690.02 g/mol
• Exact Mass: 689.50
• IUPAC Name: (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid
• SMILES: C=C(COCCc1ccccc1)[C@@H]1CC[C@]2(C(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H67NO5/c1-28(2)26-33(38(47)48)45-39(49)44-22-16-31(29(3)27-50-25-19-30-12-10-9-11-13-30)37(44)32-14-15-35-41(6)20-18-36(46)40(4,5)34(41)17-21-43(35,8)42(32,7)23-24-44/h9-13,28,31-37,46H,3,14-27H2,1-2,4-8H3,(H,45,49)(H,47,48)/t31-,32+,33-,34-,35?,36-,37+,41-,42+,43+,44-/m0/s1
• InChIKey: PJAPTXJOQNGLJC-XTJKFAMKSA-N
• XLogP: 8.86
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.02
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid (CID 67286729) is (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid is C=C(COCCc1ccccc1)[C@@H]1CC[C@]2(C(=O)N[C@@H](CC(C)C)C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is PJAPTXJOQNGLJC-XTJKFAMKSA-N. The full InChI is InChI=1S/C44H67NO5/c1-28(2)26-33(38(47)48)45-39(49)44-22-16-31(29(3)27-50-25-19-30-12-10-9-11-13-30)37(44)32-14-15-35-41(6)20-18-36(46)40(4,5)34(41)17-21-43(35,8)42(32,7)23-24-44/h9-13,28,31-37,46H,3,14-27H2,1-2,4-8H3,(H,45,49)(H,47,48)/t31-,32+,33-,34-,35?,36-,37+,41-,42+,43+,44-/m0/s1.

What are the key properties of (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 690.02 g/mol, XLogP of 8.86, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[3-(2-phenylethoxy)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-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 67286729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).