4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate

C51H85N5O9 — CID 137148173

About 4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate

4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate (PubChem CID 137148173) has the molecular formula C51H85N5O9 and a molecular weight of 912.27 g/mol. Its IUPAC name is 4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate.

Molecular Properties

• Compound Name: 4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate
• PubChem CID: 137148173
• Molecular Formula: C51H85N5O9
• Molecular Weight: 912.27 g/mol
• Exact Mass: 911.63
• IUPAC Name: 4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate
• SMILES: C=C(C)C1CC[C@@]2(C(=O)C[C@@H]3C[C@H](C(=O)N4CCCCC4)C3(C)C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12.N[NH+]=C(N)N.O=C([O-])O
• InChI: InChI=1S/C49H77NO6.CH6N4.CH2O3/c1-30(2)32-17-22-49(37(51)28-31-27-34(44(31,5)6)41(53)50-25-13-12-14-26-50)24-23-47(10)33(40(32)49)15-16-36-46(9)20-19-38(56-39(52)29-43(3,4)42(54)55)45(7,8)35(46)18-21-48(36,47)11;2-1(3)5-4;2-1(3)4/h31-36,38,40H,1,12-29H2,2-11H3,(H,54,55);4H2,(H4,2,3,5);(H2,2,3,4)/t31-,32?,33?,34+,35?,36?,38-,40?,46-,47+,48+,49-;;/m0../s1
• InChIKey: MLQXAIPPWFQNGR-YSLYZDCBSA-N
• XLogP: 5.79
• TPSA: 253.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.27
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate?

The IUPAC name of 4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate (CID 137148173) is 4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate.

What is the SMILES notation for 4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate?

The canonical SMILES for 4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate is C=C(C)C1CC[C@@]2(C(=O)C[C@@H]3C[C@H](C(=O)N4CCCCC4)C3(C)C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12.N[NH+]=C(N)N.O=C([O-])O.

What is the InChIKey of 4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate?

The InChIKey is MLQXAIPPWFQNGR-YSLYZDCBSA-N. The full InChI is InChI=1S/C49H77NO6.CH6N4.CH2O3/c1-30(2)32-17-22-49(37(51)28-31-27-34(44(31,5)6)41(53)50-25-13-12-14-26-50)24-23-47(10)33(40(32)49)15-16-36-46(9)20-19-38(56-39(52)29-43(3,4)42(54)55)45(7,8)35(46)18-21-48(36,47)11;2-1(3)5-4;2-1(3)4/h31-36,38,40H,1,12-29H2,2-11H3,(H,54,55);4H2,(H4,2,3,5);(H2,2,3,4)/t31-,32?,33?,34+,35?,36?,38-,40?,46-,47+,48+,49-;;/m0../s1.

What are the key properties of 4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate?

4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate has a molecular weight of 912.27 g/mol, XLogP of 5.79, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aR,5aR,5bR,9S,11aR)-3a-[2-[(1S,3S)-2,2-dimethyl-3-(piperidine-1-carbonyl)cyclobutyl]acetyl]-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]oxy]-2,2-dimethyl-4-oxobutanoic acid;amino(diaminomethylidene)azanium;hydrogen carbonate is sourced from PubChem (CID 137148173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).