(2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid

C43H70N2O5 — CID 50923233

About (2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid (PubChem CID 50923233) has the molecular formula C43H70N2O5 and a molecular weight of 695.04 g/mol. Its IUPAC name is (2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 50923233
• Molecular Formula: C43H70N2O5
• Molecular Weight: 695.04 g/mol
• Exact Mass: 694.53
• IUPAC Name: (2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H]3C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C3(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C43H70N2O5/c1-24(2)22-29(36(48)49)44-35(47)28-23-32(38(28,5)6)45-37(50)43-19-14-26(25(3)4)34(43)27-12-13-31-40(9)17-16-33(46)39(7,8)30(40)15-18-42(31,11)41(27,10)20-21-43/h24,26-34,46H,3,12-23H2,1-2,4-11H3,(H,44,47)(H,45,50)(H,48,49)/t26-,27+,28+,29-,30-,31+,32+,33-,34+,40-,41+,42+,43-/m0/s1
• InChIKey: SVLQTJCCNSLLTA-CGXYWOQPSA-N
• XLogP: 8.15
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.04
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid (CID 50923233) is (2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H]3C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C3(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[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-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid?

The InChIKey is SVLQTJCCNSLLTA-CGXYWOQPSA-N. The full InChI is InChI=1S/C43H70N2O5/c1-24(2)22-29(36(48)49)44-35(47)28-23-32(38(28,5)6)45-37(50)43-19-14-26(25(3)4)34(43)27-12-13-31-40(9)17-16-33(46)39(7,8)30(40)15-18-42(31,11)41(27,10)20-21-43/h24,26-34,46H,3,12-23H2,1-2,4-11H3,(H,44,47)(H,45,50)(H,48,49)/t26-,27+,28+,29-,30-,31+,32+,33-,34+,40-,41+,42+,43-/m0/s1.

What are the key properties of (2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid has a molecular weight of 695.04 g/mol, XLogP of 8.15, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S,3R)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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-carbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 50923233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).