4-[[(3aR,5aR,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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

C44H67NO7 — CID 70994160

About 4-[[(3aR,5aR,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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 70994160) has the molecular formula C44H67NO7 and a molecular weight of 722.02 g/mol. Its IUPAC name is 4-[[(3aR,5aR,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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: 70994160
• Molecular Formula: C44H67NO7
• Molecular Weight: 722.02 g/mol
• Exact Mass: 721.49
• IUPAC Name: 4-[[(3aR,5aR,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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=C2C3CCC4C(C)(CCC5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@@]54C)[C@]3(C)CC[C@@]2(NC(=O)C2CC3CCCOC3C2)CC1=O
• InChI: InChI=1S/C44H67NO7/c1-25(2)35-29(46)23-44(45-37(48)27-21-26-11-10-20-51-30(26)22-27)19-18-42(8)28(36(35)44)12-13-32-41(7)16-15-33(52-34(47)24-39(3,4)38(49)50)40(5,6)31(41)14-17-43(32,42)9/h25-28,30-33H,10-24H2,1-9H3,(H,45,48)(H,49,50)/t26?,27?,28?,30?,31?,32?,33-,41-,42+,43?,44+/m0/s1
• InChIKey: BGXZYROCTKQHAS-ZAAGXHSMSA-N
• XLogP: 8.45
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.02
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,5aR,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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 70994160) is 4-[[(3aR,5aR,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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=C2C3CCC4C(C)(CCC5C(C)(C)[C@@H](OC(=O)CC(C)(C)C(=O)O)CC[C@@]54C)[C@]3(C)CC[C@@]2(NC(=O)C2CC3CCCOC3C2)CC1=O.

What is the InChIKey of 4-[[(3aR,5aR,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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 BGXZYROCTKQHAS-ZAAGXHSMSA-N. The full InChI is InChI=1S/C44H67NO7/c1-25(2)35-29(46)23-44(45-37(48)27-21-26-11-10-20-51-30(26)22-27)19-18-42(8)28(36(35)44)12-13-32-41(7)16-15-33(52-34(47)24-39(3,4)38(49)50)40(5,6)31(41)14-17-43(32,42)9/h25-28,30-33H,10-24H2,1-9H3,(H,45,48)(H,49,50)/t26?,27?,28?,30?,31?,32?,33-,41-,42+,43?,44+/m0/s1.

What are the key properties of 4-[[(3aR,5aR,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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 722.02 g/mol, XLogP of 8.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aR,5aR,9S,11aR)-3a-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-6-carbonylamino)-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 70994160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).