cis-(1R,3S)-3-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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

C50H70ClN3O8 — CID 145344866

IUPACcis-(1R,3S)-3-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)[C@@]6(C)CC[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CNC(=O)C(CN)NC(=O)c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C50H70ClN3O8/c1-27(2)38-34(55)24-49(36(56)26-53-41(58)33(25-52)54-40(57)28-9-11-29(51)12-10-28)20-17-45(5)30(39(38)49)13-14-35-46(45,6)18-21-50-22-19-48(50,8)37(15-16-47(35,50)7)62-43(61)32-23-31(42(59)60)44(32,3)4/h9-12,27,30-33,35-37,56H,13-26,52H2,1-8H3,(H,53,58)(H,54,57)(H,59,60)/t30-,31+,32-,33?,35+,36+,37+,45-,46-,47-,48-,49+,50+/m1/s1
InChIKeyFYOWDWZSVBYYJV-ZVQDLIKRSA-N
MW876.58 g/mol
LogP7.66
Rot. Bonds11

About cis-(1R,3S)-3-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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 145344866) has the molecular formula C50H70ClN3O8 and a molecular weight of 876.58 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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 CID145344866
Molecular FormulaC50H70ClN3O8
Molecular Weight876.58 g/mol
Exact Mass875.49
IUPAC Namecis-(1R,3S)-3-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)[C@@]6(C)CC[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CNC(=O)C(CN)NC(=O)c2ccc(Cl)cc2)CC1=O
InChIInChI=1S/C50H70ClN3O8/c1-27(2)38-34(55)24-49(36(56)26-53-41(58)33(25-52)54-40(57)28-9-11-29(51)12-10-28)20-17-45(5)30(39(38)49)13-14-35-46(45,6)18-21-50-22-19-48(50,8)37(15-16-47(35,50)7)62-43(61)32-23-31(42(59)60)44(32,3)4/h9-12,27,30-33,35-37,56H,13-26,52H2,1-8H3,(H,53,58)(H,54,57)(H,59,60)/t30-,31+,32-,33?,35+,36+,37+,45-,46-,47-,48-,49+,50+/m1/s1
InChIKeyFYOWDWZSVBYYJV-ZVQDLIKRSA-N
XLogP7.66
TPSA185.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.58
LogP ≤ 57.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze cis-(1R,3S)-3-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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 145344866) is cis-(1R,3S)-3-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H]6C[C@@H](C(=O)O)C6(C)C)[C@@]6(C)CC[C@]65CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CNC(=O)C(CN)NC(=O)c2ccc(Cl)cc2)CC1=O.
What is the InChIKey of cis-(1R,3S)-3-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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 FYOWDWZSVBYYJV-ZVQDLIKRSA-N. The full InChI is InChI=1S/C50H70ClN3O8/c1-27(2)38-34(55)24-49(36(56)26-53-41(58)33(25-52)54-40(57)28-9-11-29(51)12-10-28)20-17-45(5)30(39(38)49)13-14-35-46(45,6)18-21-50-22-19-48(50,8)37(15-16-47(35,50)7)62-43(61)32-23-31(42(59)60)44(32,3)4/h9-12,27,30-33,35-37,56H,13-26,52H2,1-8H3,(H,53,58)(H,54,57)(H,59,60)/t30-,31+,32-,33?,35+,36+,37+,45-,46-,47-,48-,49+,50+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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 876.58 g/mol, XLogP of 7.66, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(1R,2R,5R,10S,13S,14R,17S,18S,21S)-5-[(1R)-2-[[3-amino-2-[(4-chlorobenzoyl)amino]propanoyl]amino]-1-hydroxyethyl]-1,2,14,18-tetramethyl-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 145344866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).