(3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C47H71N3O6 — CID 86576463

About (3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

(3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 86576463) has the molecular formula C47H71N3O6 and a molecular weight of 774.10 g/mol. Its IUPAC name is (3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 86576463
• Molecular Formula: C47H71N3O6
• Molecular Weight: 774.10 g/mol
• Exact Mass: 773.53
• IUPAC Name: (3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H]3C[C@H](c4nnc(C)o4)C3(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6CC(C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C47H71N3O6/c1-25(2)27-15-20-47(40(54)48-34-24-29(42(34,6)7)37-50-49-26(3)55-37)22-21-45(11)28(36(27)47)13-14-33-44(10)18-17-35(43(8,9)32(44)16-19-46(33,45)12)56-39(53)31-23-30(38(51)52)41(31,4)5/h27-36H,1,13-24H2,2-12H3,(H,48,54)(H,51,52)/t27-,28+,29+,30?,31+,32-,33+,34+,35-,36+,44-,45+,46+,47-/m0/s1
• InChIKey: ZSINJTFXXGXSTF-SEUJZITASA-N
• XLogP: 9.69
• TPSA: 131.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.10
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of (3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 86576463) is (3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for (3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)N[C@@H]3C[C@H](c4nnc(C)o4)C3(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6CC(C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is ZSINJTFXXGXSTF-SEUJZITASA-N. The full InChI is InChI=1S/C47H71N3O6/c1-25(2)27-15-20-47(40(54)48-34-24-29(42(34,6)7)37-50-49-26(3)55-37)22-21-45(11)28(36(27)47)13-14-33-44(10)18-17-35(43(8,9)32(44)16-19-46(33,45)12)56-39(53)31-23-30(38(51)52)41(31,4)5/h27-36H,1,13-24H2,2-12H3,(H,48,54)(H,51,52)/t27-,28+,29+,30?,31+,32-,33+,34+,35-,36+,44-,45+,46+,47-/m0/s1.

What are the key properties of (3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

(3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 774.10 g/mol, XLogP of 9.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-2,2-dimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]carbamoyl]-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-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 86576463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).