cis-(1R,3S)-3-[[(1R,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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

C50H80N2O6 — CID 145237888

About cis-(1R,3S)-3-[[(1R,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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 145237888) has the molecular formula C50H80N2O6 and a molecular weight of 805.20 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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: 145237888
• Molecular Formula: C50H80N2O6
• Molecular Weight: 805.20 g/mol
• Exact Mass: 804.60
• IUPAC Name: cis-(1R,3S)-3-[[(1R,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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: CC1([C@@H]2CCC3(C(=O)N4CCC[C@H]4CN4CCC(CO)CC4)CC[C@]4(C)C(CC[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@]54C)[C@@H]23)CC1
• InChI: InChI=1S/C50H80N2O6/c1-44(2)35(41(54)55)28-36(44)42(56)58-39-15-18-47(6)37(45(39,3)4)14-19-49(8)38(47)12-11-34-40-33(46(5)21-22-46)13-20-50(40,24-23-48(34,49)7)43(57)52-25-9-10-32(52)29-51-26-16-31(30-53)17-27-51/h31-40,53H,9-30H2,1-8H3,(H,54,55)/t32-,33+,34?,35-,36+,37-,38+,39-,40+,47-,48+,49+,50?/m0/s1
• InChIKey: IZFPXBWORQSESM-DIINWMBHSA-N
• XLogP: 9.22
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.20
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(1R,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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 145237888) is cis-(1R,3S)-3-[[(1R,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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 CC1([C@@H]2CCC3(C(=O)N4CCC[C@H]4CN4CCC(CO)CC4)CC[C@]4(C)C(CC[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@]54C)[C@@H]23)CC1.

What is the InChIKey of cis-(1R,3S)-3-[[(1R,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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 IZFPXBWORQSESM-DIINWMBHSA-N. The full InChI is InChI=1S/C50H80N2O6/c1-44(2)35(41(54)55)28-36(44)42(56)58-39-15-18-47(6)37(45(39,3)4)14-19-49(8)38(47)12-11-34-40-33(46(5)21-22-46)13-20-50(40,24-23-48(34,49)7)43(57)52-25-9-10-32(52)29-51-26-16-31(30-53)17-27-51/h31-40,53H,9-30H2,1-8H3,(H,54,55)/t32-,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,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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 805.20 g/mol, XLogP of 9.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[(1R,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-[(2S)-2-[[4-(hydroxymethyl)piperidin-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 145237888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).