cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C47H64F3NO7 — CID 134815010

IUPACcis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CNC(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C47H64F3NO7/c1-25(2)36-31(52)23-46(34(53)24-51-38(54)26-10-12-27(13-11-26)47(48,49)50)21-20-44(8)28(37(36)46)14-15-33-43(7)18-17-35(42(5,6)32(43)16-19-45(33,44)9)58-40(57)30-22-29(39(55)56)41(30,3)4/h10-13,25,28-30,32-35,53H,14-24H2,1-9H3,(H,51,54)(H,55,56)/t28-,29+,30-,32+,33-,34+,35+,43+,44-,45-,46+/m1/s1
InChIKeyOTIMZJDYVRKXAK-FIUONOPFSA-N
MW812.02 g/mol
LogP9.44
Rot. Bonds8

About cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 134815010) has the molecular formula C47H64F3NO7 and a molecular weight of 812.02 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID134815010
Molecular FormulaC47H64F3NO7
Molecular Weight812.02 g/mol
Exact Mass811.46
IUPAC Namecis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CNC(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C47H64F3NO7/c1-25(2)36-31(52)23-46(34(53)24-51-38(54)26-10-12-27(13-11-26)47(48,49)50)21-20-44(8)28(37(36)46)14-15-33-43(7)18-17-35(42(5,6)32(43)16-19-45(33,44)9)58-40(57)30-22-29(39(55)56)41(30,3)4/h10-13,25,28-30,32-35,53H,14-24H2,1-9H3,(H,51,54)(H,55,56)/t28-,29+,30-,32+,33-,34+,35+,43+,44-,45-,46+/m1/s1
InChIKeyOTIMZJDYVRKXAK-FIUONOPFSA-N
XLogP9.44
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.02
LogP ≤ 59.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 134815010) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CNC(=O)c2ccc(C(F)(F)F)cc2)CC1=O.
What is the InChIKey of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is OTIMZJDYVRKXAK-FIUONOPFSA-N. The full InChI is InChI=1S/C47H64F3NO7/c1-25(2)36-31(52)23-46(34(53)24-51-38(54)26-10-12-27(13-11-26)47(48,49)50)21-20-44(8)28(37(36)46)14-15-33-43(7)18-17-35(42(5,6)32(43)16-19-45(33,44)9)58-40(57)30-22-29(39(55)56)41(30,3)4/h10-13,25,28-30,32-35,53H,14-24H2,1-9H3,(H,51,54)(H,55,56)/t28-,29+,30-,32+,33-,34+,35+,43+,44-,45-,46+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 812.02 g/mol, XLogP of 9.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 134815010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).