cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

C56H87N3O5 — CID 126542443

About cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate

cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (PubChem CID 126542443) has the molecular formula C56H87N3O5 and a molecular weight of 882.33 g/mol. Its IUPAC name is cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

Molecular Properties

• Compound Name: cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• PubChem CID: 126542443
• Molecular Formula: C56H87N3O5
• Molecular Weight: 882.33 g/mol
• Exact Mass: 881.66
• IUPAC Name: cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@H]3Cn3cccc3CN3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)OCCCC)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C56H87N3O5/c1-11-12-33-63-48(60)42-34-43(51(42,4)5)49(61)64-46-23-24-53(8)44(52(46,6)7)22-25-55(10)45(53)20-19-41-47-40(37(2)3)21-26-56(47,28-27-54(41,55)9)50(62)59-32-16-18-39(59)36-58-31-15-17-38(58)35-57-29-13-14-30-57/h15,17,31,39-47H,2,11-14,16,18-30,32-36H2,1,3-10H3/t39-,40-,41+,42-,43+,44-,45+,46-,47+,53-,54+,55+,56-/m0/s1
• InChIKey: ZKTSSRDHDKYVOQ-AQFLVXQVSA-N
• XLogP: 11.65
• TPSA: 81.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.33
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The IUPAC name of cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate (CID 126542443) is cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate.

What is the SMILES notation for cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The canonical SMILES for cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCC[C@H]3Cn3cccc3CN3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)OCCCC)C6(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

The InChIKey is ZKTSSRDHDKYVOQ-AQFLVXQVSA-N. The full InChI is InChI=1S/C56H87N3O5/c1-11-12-33-63-48(60)42-34-43(51(42,4)5)49(61)64-46-23-24-53(8)44(52(46,6)7)22-25-55(10)45(53)20-19-41-47-40(37(2)3)21-26-56(47,28-27-54(41,55)9)50(62)59-32-16-18-39(59)36-58-31-15-17-38(58)35-57-29-13-14-30-57/h15,17,31,39-47H,2,11-14,16,18-30,32-36H2,1,3-10H3/t39-,40-,41+,42-,43+,44-,45+,46-,47+,53-,54+,55+,56-/m0/s1.

What are the key properties of cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate?

cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate has a molecular weight of 882.33 g/mol, XLogP of 11.65, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-1-O-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[(2S)-2-[[2-(pyrrolidin-1-ylmethyl)pyrrol-1-yl]methyl]pyrrolidine-1-carbonyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-O-butyl (1S,3R)-2,2-dimethylcyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 126542443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).