3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid

C41H65NO5 — CID 58111124

About 3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid

3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid (PubChem CID 58111124) has the molecular formula C41H65NO5 and a molecular weight of 651.97 g/mol. Its IUPAC name is 3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid
• PubChem CID: 58111124
• Molecular Formula: C41H65NO5
• Molecular Weight: 651.97 g/mol
• Exact Mass: 651.49
• IUPAC Name: 3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)C[C@@H]3C[C@H](C(=O)NCCC(=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/C41H65NO5/c1-24(2)26-12-18-41(32(44)23-25-22-28(36(25,3)4)35(47)42-21-15-33(45)46)20-19-39(8)27(34(26)41)10-11-30-38(7)16-14-31(43)37(5,6)29(38)13-17-40(30,39)9/h25-31,34,43H,1,10-23H2,2-9H3,(H,42,47)(H,45,46)/t25-,26-,27+,28+,29-,30+,31-,34+,38-,39+,40+,41+/m0/s1
• InChIKey: KXNPRVRTVSPODD-RAPCOJLNSA-N
• XLogP: 8.22
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.97
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
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 3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid?

The IUPAC name of 3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid (CID 58111124) is 3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)C[C@@H]3C[C@H](C(=O)NCCC(=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 3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid?

The InChIKey is KXNPRVRTVSPODD-RAPCOJLNSA-N. The full InChI is InChI=1S/C41H65NO5/c1-24(2)26-12-18-41(32(44)23-25-22-28(36(25,3)4)35(47)42-21-15-33(45)46)20-19-39(8)27(34(26)41)10-11-30-38(7)16-14-31(43)37(5,6)29(38)13-17-40(30,39)9/h25-31,34,43H,1,10-23H2,2-9H3,(H,42,47)(H,45,46)/t25-,26-,27+,28+,29-,30+,31-,34+,38-,39+,40+,41+/m0/s1.

What are the key properties of 3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid?

3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid has a molecular weight of 651.97 g/mol, XLogP of 8.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,3S)-3-[2-[(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]chrysen-3a-yl]-2-oxoethyl]-2,2-dimethylcyclobutanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 58111124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).