benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate

C51H75NO7S — CID 67734992

IUPACbenzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
SMILESCO[C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)OCc4ccccc4)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C51H75NO7S/c1-33(2)36(6)46(7)26-27-48(9)39-22-23-42-47(8)30-57-32-51(42,40(39)24-25-49(48,10)43(46)45(53)58-29-37-16-14-13-15-17-37)28-41(56-12)44(47)59-31-50(11,34(3)4)52-60(54,55)38-20-18-35(5)19-21-38/h13-21,24,33-34,36,39,41-44,52H,22-23,25-32H2,1-12H3/t36-,39+,41-,42+,43-,44+,46-,47+,48-,49+,50+,51+/m1/s1
InChIKeyOGCCUEHKQDXNDO-JZXCPRCFSA-N
MW846.23 g/mol
LogP10.34
Rot. Bonds13

About benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate

benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate (PubChem CID 67734992) has the molecular formula C51H75NO7S and a molecular weight of 846.23 g/mol. Its IUPAC name is benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
PubChem CID67734992
Molecular FormulaC51H75NO7S
Molecular Weight846.23 g/mol
Exact Mass845.53
IUPAC Namebenzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
SMILESCO[C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)OCc4ccccc4)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(NS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C51H75NO7S/c1-33(2)36(6)46(7)26-27-48(9)39-22-23-42-47(8)30-57-32-51(42,40(39)24-25-49(48,10)43(46)45(53)58-29-37-16-14-13-15-17-37)28-41(56-12)44(47)59-31-50(11,34(3)4)52-60(54,55)38-20-18-35(5)19-21-38/h13-21,24,33-34,36,39,41-44,52H,22-23,25-32H2,1-12H3/t36-,39+,41-,42+,43-,44+,46-,47+,48-,49+,50+,51+/m1/s1
InChIKeyOGCCUEHKQDXNDO-JZXCPRCFSA-N
XLogP10.34
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.23
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?
The IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate (CID 67734992) is benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate.
What is the SMILES notation for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?
The canonical SMILES for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate is CO[C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)OCc4ccccc4)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(NS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?
The InChIKey is OGCCUEHKQDXNDO-JZXCPRCFSA-N. The full InChI is InChI=1S/C51H75NO7S/c1-33(2)36(6)46(7)26-27-48(9)39-22-23-42-47(8)30-57-32-51(42,40(39)24-25-49(48,10)43(46)45(53)58-29-37-16-14-13-15-17-37)28-41(56-12)44(47)59-31-50(11,34(3)4)52-60(54,55)38-20-18-35(5)19-21-38/h13-21,24,33-34,36,39,41-44,52H,22-23,25-32H2,1-12H3/t36-,39+,41-,42+,43-,44+,46-,47+,48-,49+,50+,51+/m1/s1.
What are the key properties of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?
benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate has a molecular weight of 846.23 g/mol, XLogP of 10.34, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate is sourced from PubChem (CID 67734992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).