cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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

C50H81N3O5 — CID 126542306

About cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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 126542306) has the molecular formula C50H81N3O5 and a molecular weight of 804.21 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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: 126542306
• Molecular Formula: C50H81N3O5
• Molecular Weight: 804.21 g/mol
• Exact Mass: 803.62
• IUPAC Name: cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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: CN(C)[C@H]1CCN(C[C@@H]2CCCN2C(=O)[C@]23CC[C@@H](C4(C)CC4)[C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C1
• InChI: InChI=1S/C50H81N3O5/c1-44(2)35(41(54)55)28-36(44)42(56)58-39-17-19-47(6)37(45(39,3)4)16-20-49(8)38(47)14-13-34-40-33(46(5)22-23-46)15-21-50(40,25-24-48(34,49)7)43(57)53-26-11-12-32(53)30-52-27-18-31(29-52)51(9)10/h31-40H,11-30H2,1-10H3,(H,54,55)/t31-,32-,33+,34+,35-,36+,37-,38+,39-,40+,47-,48+,49+,50-/m0/s1
• InChIKey: CJGUXKJYVWXVRA-KPTDCFTQSA-N
• XLogP: 9.15
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.21
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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 126542306) is cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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 CN(C)[C@H]1CCN(C[C@@H]2CCCN2C(=O)[C@]23CC[C@@H](C4(C)CC4)[C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C1.

What is the InChIKey of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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 CJGUXKJYVWXVRA-KPTDCFTQSA-N. The full InChI is InChI=1S/C50H81N3O5/c1-44(2)35(41(54)55)28-36(44)42(56)58-39-17-19-47(6)37(45(39,3)4)16-20-49(8)38(47)14-13-34-40-33(46(5)22-23-46)15-21-50(40,25-24-48(34,49)7)43(57)53-26-11-12-32(53)30-52-27-18-31(29-52)51(9)10/h31-40H,11-30H2,1-10H3,(H,54,55)/t31-,32-,33+,34+,35-,36+,37-,38+,39-,40+,47-,48+,49+,50-/m0/s1.

What are the key properties of cis-(1R,3S)-3-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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 804.21 g/mol, XLogP of 9.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(2S)-2-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]pyrrolidine-1-carbonyl]-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 126542306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).