3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid

C41H59N3O7 — CID 70994150

About 3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid

3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 70994150) has the molecular formula C41H59N3O7 and a molecular weight of 705.94 g/mol. Its IUPAC name is 3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 70994150
• Molecular Formula: C41H59N3O7
• Molecular Weight: 705.94 g/mol
• Exact Mass: 705.44
• IUPAC Name: 3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1nnc(C(=O)N[C@@]23CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@H](OC(=O)C7CCCC(C(=O)O)C7)C(C)(C)C6CC[C@]54C)C2=C(C(C)C)C(=O)C3)o1
• InChI: InChI=1S/C41H59N3O7/c1-22(2)31-27(45)21-41(42-33(46)34-44-43-23(3)50-34)19-18-39(7)26(32(31)41)12-13-29-38(6)16-15-30(37(4,5)28(38)14-17-40(29,39)8)51-36(49)25-11-9-10-24(20-25)35(47)48/h22,24-26,28-30H,9-21H2,1-8H3,(H,42,46)(H,47,48)/t24?,25?,26?,28?,29?,30-,38-,39+,40+,41+/m0/s1
• InChIKey: UADDAAAKTDHILD-JBPYJSLFSA-N
• XLogP: 7.64
• TPSA: 148.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.94
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid (CID 70994150) is 3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid is Cc1nnc(C(=O)N[C@@]23CC[C@]4(C)C(CCC5[C@@]6(C)CC[C@H](OC(=O)C7CCCC(C(=O)O)C7)C(C)(C)C6CC[C@]54C)C2=C(C(C)C)C(=O)C3)o1.

What is the InChIKey of 3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is UADDAAAKTDHILD-JBPYJSLFSA-N. The full InChI is InChI=1S/C41H59N3O7/c1-22(2)31-27(45)21-41(42-33(46)34-44-43-23(3)50-34)19-18-39(7)26(32(31)41)12-13-29-38(6)16-15-30(37(4,5)28(38)14-17-40(29,39)8)51-36(49)25-11-9-10-24(20-25)35(47)48/h22,24-26,28-30H,9-21H2,1-8H3,(H,42,46)(H,47,48)/t24?,25?,26?,28?,29?,30-,38-,39+,40+,41+/m0/s1.

What are the key properties of 3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid?

3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 705.94 g/mol, XLogP of 7.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70994150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).