cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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

C53H83N3O7 — CID 118037460

About cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 118037460) has the molecular formula C53H83N3O7 and a molecular weight of 874.26 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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: 118037460
• Molecular Formula: C53H83N3O7
• Molecular Weight: 874.26 g/mol
• Exact Mass: 873.62
• IUPAC Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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: CCON=C1CCN(C(=O)[C@H]2C[C@@H](NC(=O)[C@]34CC[C@@H](C5(C)CC5)[C@@H]3[C@H]3CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C7(C)C)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)C2(C)C)CC1
• InChI: InChI=1S/C53H83N3O7/c1-12-62-55-31-18-27-56(28-19-31)42(57)34-30-39(47(34,4)5)54-45(61)53-22-15-32(49(8)23-24-49)41(53)33-13-14-38-50(9)20-17-40(63-44(60)36-29-35(43(58)59)46(36,2)3)48(6,7)37(50)16-21-52(38,11)51(33,10)25-26-53/h32-41H,12-30H2,1-11H3,(H,54,61)(H,58,59)/t32-,33-,34-,35+,36-,37+,38-,39-,40+,41-,50+,51-,52-,53+/m1/s1
• InChIKey: NNAQWTRJPDRTAP-MXFOXIBZSA-N
• XLogP: 10.07
• TPSA: 134.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.26
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 118037460) is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 CCON=C1CCN(C(=O)[C@H]2C[C@@H](NC(=O)[C@]34CC[C@@H](C5(C)CC5)[C@@H]3[C@H]3CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)[C@H]7C[C@@H](C(=O)O)C7(C)C)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)C2(C)C)CC1.

What is the InChIKey of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 NNAQWTRJPDRTAP-MXFOXIBZSA-N. The full InChI is InChI=1S/C53H83N3O7/c1-12-62-55-31-18-27-56(28-19-31)42(57)34-30-39(47(34,4)5)54-45(61)53-22-15-32(49(8)23-24-49)41(53)33-13-14-38-50(9)20-17-40(63-44(60)36-29-35(43(58)59)46(36,2)3)48(6,7)37(50)16-21-52(38,11)51(33,10)25-26-53/h32-41H,12-30H2,1-11H3,(H,54,61)(H,58,59)/t32-,33-,34-,35+,36-,37+,38-,39-,40+,41-,50+,51-,52-,53+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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?

cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 874.26 g/mol, XLogP of 10.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[[(1R,3S)-3-(4-ethoxyiminopiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-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 118037460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).