4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid

C43H67NO7 — CID 58206413

About 4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 58206413) has the molecular formula C43H67NO7 and a molecular weight of 710.01 g/mol. Its IUPAC name is 4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 58206413
• Molecular Formula: C43H67NO7
• Molecular Weight: 710.01 g/mol
• Exact Mass: 709.49
• IUPAC Name: 4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2C3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)OCC2CCCCC2)CC1=O
• InChI: InChI=1S/C43H67NO7/c1-26(2)34-29(45)23-43(44-37(49)50-25-27-13-11-10-12-14-27)22-21-41(8)28(35(34)43)15-16-31-40(7)19-18-32(51-33(46)24-38(3,4)36(47)48)39(5,6)30(40)17-20-42(31,41)9/h26-28,30-32H,10-25H2,1-9H3,(H,44,49)(H,47,48)/t28?,30?,31?,32-,40-,41+,42+,43+/m0/s1
• InChIKey: NVZWECGRVNNXAV-RNLZNVQKSA-N
• XLogP: 9.44
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.01
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 58206413) is 4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2C3CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(NC(=O)OCC2CCCCC2)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is NVZWECGRVNNXAV-RNLZNVQKSA-N. The full InChI is InChI=1S/C43H67NO7/c1-26(2)34-29(45)23-43(44-37(49)50-25-27-13-11-10-12-14-27)22-21-41(8)28(35(34)43)15-16-31-40(7)19-18-32(51-33(46)24-38(3,4)36(47)48)39(5,6)30(40)17-20-42(31,41)9/h26-28,30-32H,10-25H2,1-9H3,(H,44,49)(H,47,48)/t28?,30?,31?,32-,40-,41+,42+,43+/m0/s1.

What are the key properties of 4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 710.01 g/mol, XLogP of 9.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,5bR,9S,11aR)-3a-(cyclohexylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 58206413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).