(1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid

C44H69NO7S — CID 68658577

IUPAC(1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid
SMILESCO[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[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/C44H69NO7S/c1-27(2)30(6)39(7)21-22-41(9)32-17-18-35-40(8)24-51-26-44(35,33(32)19-20-42(41,10)36(39)38(46)47)23-34(50-12)37(40)52-25-43(11,28(3)4)45-53(48,49)31-15-13-29(5)14-16-31/h13-16,19,27-28,30,32,34-37,45H,17-18,20-26H2,1-12H3,(H,46,47)/t30-,32+,34-,35+,36-,37+,39-,40-,41-,42+,43+,44+/m1/s1
InChIKeyWNXIRROZYSQEPJ-JFALAXMASA-N
MW756.10 g/mol
LogP8.68
Rot. Bonds11

About (1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid

(1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid (PubChem CID 68658577) has the molecular formula C44H69NO7S and a molecular weight of 756.10 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid
PubChem CID68658577
Molecular FormulaC44H69NO7S
Molecular Weight756.10 g/mol
Exact Mass755.48
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid
SMILESCO[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[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/C44H69NO7S/c1-27(2)30(6)39(7)21-22-41(9)32-17-18-35-40(8)24-51-26-44(35,33(32)19-20-42(41,10)36(39)38(46)47)23-34(50-12)37(40)52-25-43(11,28(3)4)45-53(48,49)31-15-13-29(5)14-16-31/h13-16,19,27-28,30,32,34-37,45H,17-18,20-26H2,1-12H3,(H,46,47)/t30-,32+,34-,35+,36-,37+,39-,40-,41-,42+,43+,44+/m1/s1
InChIKeyWNXIRROZYSQEPJ-JFALAXMASA-N
XLogP8.68
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.10
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid?
The IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid (CID 68658577) is (1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid.
What is the SMILES notation for (1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid?
The canonical SMILES for (1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid is CO[C@@H]1C[C@@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[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 (1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid?
The InChIKey is WNXIRROZYSQEPJ-JFALAXMASA-N. The full InChI is InChI=1S/C44H69NO7S/c1-27(2)30(6)39(7)21-22-41(9)32-17-18-35-40(8)24-51-26-44(35,33(32)19-20-42(41,10)36(39)38(46)47)23-34(50-12)37(40)52-25-43(11,28(3)4)45-53(48,49)31-15-13-29(5)14-16-31/h13-16,19,27-28,30,32,34-37,45H,17-18,20-26H2,1-12H3,(H,46,47)/t30-,32+,34-,35+,36-,37+,39-,40-,41-,42+,43+,44+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid?
(1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid has a molecular weight of 756.10 g/mol, XLogP of 8.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7R,10R,11R,14R,15S,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-carboxylic acid is sourced from PubChem (CID 68658577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).