5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid

C49H78N2O7 — CID 86576337

About 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 86576337) has the molecular formula C49H78N2O7 and a molecular weight of 807.17 g/mol. Its IUPAC name is 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 86576337
• Molecular Formula: C49H78N2O7
• Molecular Weight: 807.17 g/mol
• Exact Mass: 806.58
• IUPAC Name: 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: CC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5C(C6(C)CC6)CC[C@]5(C(=O)NC5CC(C(=O)N6CCOCC6)C5(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
• InChI: InChI=1S/C49H78N2O7/c1-42(2,28-37(52)53)29-38(54)58-36-15-16-46(8)33(44(36,5)6)14-17-48(10)34(46)12-11-31-39-30(45(7)19-20-45)13-18-49(39,22-21-47(31,48)9)41(56)50-35-27-32(43(35,3)4)40(55)51-23-25-57-26-24-51/h30-36,39H,11-29H2,1-10H3,(H,50,56)(H,52,53)/t30?,31-,32?,33+,34-,35?,36+,39?,46+,47-,48-,49+/m1/s1
• InChIKey: NKLPJMVTFHALLY-MRSZYNOWSA-N
• XLogP: 9.06
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.17
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 86576337) is 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5C(C6(C)CC6)CC[C@]5(C(=O)NC5CC(C(=O)N6CCOCC6)C5(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.

What is the InChIKey of 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is NKLPJMVTFHALLY-MRSZYNOWSA-N. The full InChI is InChI=1S/C49H78N2O7/c1-42(2,28-37(52)53)29-38(54)58-36-15-16-46(8)33(44(36,5)6)14-17-48(10)34(46)12-11-31-39-30(45(7)19-20-45)13-18-49(39,22-21-47(31,48)9)41(56)50-35-27-32(43(35,3)4)40(55)51-23-25-57-26-24-51/h30-36,39H,11-29H2,1-10H3,(H,50,56)(H,52,53)/t30?,31-,32?,33+,34-,35?,36+,39?,46+,47-,48-,49+/m1/s1.

What are the key properties of 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 807.17 g/mol, XLogP of 9.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-3a-[[2,2-dimethyl-3-(morpholine-4-carbonyl)cyclobutyl]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]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 86576337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).