cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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

C47H64F3NO6 — CID 134815466

IUPACcis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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(CCNC(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C47H64F3NO6/c1-26(2)36-32(52)25-46(22-23-51-38(53)27-10-12-28(13-11-27)47(48,49)50)21-20-44(8)29(37(36)46)14-15-34-43(7)18-17-35(42(5,6)33(43)16-19-45(34,44)9)57-40(56)31-24-30(39(54)55)41(31,3)4/h10-13,26,29-31,33-35H,14-25H2,1-9H3,(H,51,53)(H,54,55)/t29-,30+,31-,33+,34-,35+,43+,44-,45-,46-/m1/s1
InChIKeyOFQOAZSUEBJTNC-UJCLXFJDSA-N
MW796.02 g/mol
LogP10.46
Rot. Bonds8

About cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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 134815466) has the molecular formula C47H64F3NO6 and a molecular weight of 796.02 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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 CID134815466
Molecular FormulaC47H64F3NO6
Molecular Weight796.02 g/mol
Exact Mass795.47
IUPAC Namecis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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(CCNC(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C47H64F3NO6/c1-26(2)36-32(52)25-46(22-23-51-38(53)27-10-12-28(13-11-27)47(48,49)50)21-20-44(8)29(37(36)46)14-15-34-43(7)18-17-35(42(5,6)33(43)16-19-45(34,44)9)57-40(56)31-24-30(39(54)55)41(31,3)4/h10-13,26,29-31,33-35H,14-25H2,1-9H3,(H,51,53)(H,54,55)/t29-,30+,31-,33+,34-,35+,43+,44-,45-,46-/m1/s1
InChIKeyOFQOAZSUEBJTNC-UJCLXFJDSA-N
XLogP10.46
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.02
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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 134815466) is cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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(CCNC(=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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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 OFQOAZSUEBJTNC-UJCLXFJDSA-N. The full InChI is InChI=1S/C47H64F3NO6/c1-26(2)36-32(52)25-46(22-23-51-38(53)27-10-12-28(13-11-27)47(48,49)50)21-20-44(8)29(37(36)46)14-15-34-43(7)18-17-35(42(5,6)33(43)16-19-45(34,44)9)57-40(56)31-24-30(39(54)55)41(31,3)4/h10-13,26,29-31,33-35H,14-25H2,1-9H3,(H,51,53)(H,54,55)/t29-,30+,31-,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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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 796.02 g/mol, XLogP of 10.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3a-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-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 134815466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).