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

C52H83N2O8P — CID 118047302

About cis-(1R,3S)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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 118047302) has the molecular formula C52H83N2O8P and a molecular weight of 895.22 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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: 118047302
• Molecular Formula: C52H83N2O8P
• Molecular Weight: 895.22 g/mol
• Exact Mass: 894.59
• IUPAC Name: cis-(1R,3S)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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: CC1(C)[C@@H](C(=O)N2CCC(OP(C)(C)=O)CC2)C[C@H]1NC(=O)[C@]12CC[C@@H](C3CC3)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)[C@H]5C[C@@H](C(=O)O)C5(C)C)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C52H83N2O8P/c1-46(2)35(43(56)57)28-36(46)44(58)61-40-18-21-49(7)37(48(40,5)6)17-22-51(9)38(49)15-14-33-41-32(30-12-13-30)16-23-52(41,25-24-50(33,51)8)45(59)53-39-29-34(47(39,3)4)42(55)54-26-19-31(20-27-54)62-63(10,11)60/h30-41H,12-29H2,1-11H3,(H,53,59)(H,56,57)/t32-,33+,34+,35-,36+,37-,38+,39+,40-,41+,49-,50+,51+,52-/m0/s1
• InChIKey: GAFMSXQYWAONBS-AYBFSUSPSA-N
• XLogP: 10.21
• TPSA: 139.31 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	895.22
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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 118047302) is cis-(1R,3S)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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 CC1(C)[C@@H](C(=O)N2CCC(OP(C)(C)=O)CC2)C[C@H]1NC(=O)[C@]12CC[C@@H](C3CC3)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)[C@H]5C[C@@H](C(=O)O)C5(C)C)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of cis-(1R,3S)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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 GAFMSXQYWAONBS-AYBFSUSPSA-N. The full InChI is InChI=1S/C52H83N2O8P/c1-46(2)35(43(56)57)28-36(46)44(58)61-40-18-21-49(7)37(48(40,5)6)17-22-51(9)38(49)15-14-33-41-32(30-12-13-30)16-23-52(41,25-24-50(33,51)8)45(59)53-39-29-34(47(39,3)4)42(55)54-26-19-31(20-27-54)62-63(10,11)60/h30-41H,12-29H2,1-11H3,(H,53,59)(H,56,57)/t32-,33+,34+,35-,36+,37-,38+,39+,40-,41+,49-,50+,51+,52-/m0/s1.

What are the key properties of cis-(1R,3S)-3-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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 895.22 g/mol, XLogP of 10.21, 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-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-1-cyclopropyl-3a-[[(1R,3S)-3-(4-dimethylphosphoryloxypiperidine-1-carbonyl)-2,2-dimethylcyclobutyl]carbamoyl]-5a,5b,8,8,11a-pentamethyl-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 118047302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).