cis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C49H66F3NO7 — CID 130199662

IUPACcis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@]4(C)[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)[C@@]6(C)CC[C@@]56CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CNC(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C49H66F3NO7/c1-27(2)36-33(54)25-47(34(55)26-53-38(56)28-10-12-29(13-11-28)49(50,51)52)21-18-42(5)30(37(36)47)14-16-45(8)44(42,7)20-23-48-22-19-43(48,6)35(15-17-46(45,48)9)60-40(59)32-24-31(39(57)58)41(32,3)4/h10-13,27,30-32,34-35,55H,14-26H2,1-9H3,(H,53,56)(H,57,58)/t30-,31+,32-,34+,35+,42-,43-,44+,45+,46-,47+,48+/m1/s1
InChIKeyPGEPPMNTYIFUFS-IYSJKZNOSA-N
MW838.06 g/mol
LogP9.97
Rot. Bonds8

About cis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

cis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 130199662) has the molecular formula C49H66F3NO7 and a molecular weight of 838.06 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID130199662
Molecular FormulaC49H66F3NO7
Molecular Weight838.06 g/mol
Exact Mass837.48
IUPAC Namecis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC(C)C1=C2[C@H]3CC[C@]4(C)[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)[C@@]6(C)CC[C@@]56CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CNC(=O)c2ccc(C(F)(F)F)cc2)CC1=O
InChIInChI=1S/C49H66F3NO7/c1-27(2)36-33(54)25-47(34(55)26-53-38(56)28-10-12-29(13-11-28)49(50,51)52)21-18-42(5)30(37(36)47)14-16-45(8)44(42,7)20-23-48-22-19-43(48,6)35(15-17-46(45,48)9)60-40(59)32-24-31(39(57)58)41(32,3)4/h10-13,27,30-32,34-35,55H,14-26H2,1-9H3,(H,53,56)(H,57,58)/t30-,31+,32-,34+,35+,42-,43-,44+,45+,46-,47+,48+/m1/s1
InChIKeyPGEPPMNTYIFUFS-IYSJKZNOSA-N
XLogP9.97
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.06
LogP ≤ 59.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 130199662) is cis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is CC(C)C1=C2[C@H]3CC[C@]4(C)[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)[C@@]6(C)CC[C@@]56CC[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-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is PGEPPMNTYIFUFS-IYSJKZNOSA-N. The full InChI is InChI=1S/C49H66F3NO7/c1-27(2)36-33(54)25-47(34(55)26-53-38(56)28-10-12-29(13-11-28)49(50,51)52)21-18-42(5)30(37(36)47)14-16-45(8)44(42,7)20-23-48-22-19-43(48,6)35(15-17-46(45,48)9)60-40(59)32-24-31(39(57)58)41(32,3)4/h10-13,27,30-32,34-35,55H,14-26H2,1-9H3,(H,53,56)(H,57,58)/t30-,31+,32-,34+,35+,42-,43-,44+,45+,46-,47+,48+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
cis-(1R,3S)-3-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 838.06 g/mol, XLogP of 9.97, 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-[[(1S,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-1-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,13,14,18-pentamethyl-7-oxo-8-propan-2-yl-17-hexacyclo[11.10.0.02,10.05,9.014,21.018,21]tricos-8-enyl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130199662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).