(1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C37H37N3O7S3 — CID 158448882

IUPAC(1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(=O)CCS[C@H]1C(=O)N2[C@H]3N(S(=O)(=O)c4ccccc4)c4ccccc4[C@@]3(C3=CCc4ccccc43)[C@H](O)[C@]2(SCCC(C)=O)C(=O)N1C
InChIInChI=1S/C37H37N3O7S3/c1-23(41)19-21-48-32-31(43)39-34-36(28-18-17-25-11-7-8-14-27(25)28,33(44)37(39,35(45)38(32)3)49-22-20-24(2)42)29-15-9-10-16-30(29)40(34)50(46,47)26-12-5-4-6-13-26/h4-16,18,32-34,44H,17,19-22H2,1-3H3/t32-,33-,34-,36-,37-/m0/s1
InChIKeyKGYVLALYYGEMLI-HQXOCJRHSA-N
MW731.92 g/mol
LogP4.22
Rot. Bonds11

About (1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 158448882) has the molecular formula C37H37N3O7S3 and a molecular weight of 731.92 g/mol. Its IUPAC name is (1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID158448882
Molecular FormulaC37H37N3O7S3
Molecular Weight731.92 g/mol
Exact Mass731.18
IUPAC Name(1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCC(=O)CCS[C@H]1C(=O)N2[C@H]3N(S(=O)(=O)c4ccccc4)c4ccccc4[C@@]3(C3=CCc4ccccc43)[C@H](O)[C@]2(SCCC(C)=O)C(=O)N1C
InChIInChI=1S/C37H37N3O7S3/c1-23(41)19-21-48-32-31(43)39-34-36(28-18-17-25-11-7-8-14-27(25)28,33(44)37(39,35(45)38(32)3)49-22-20-24(2)42)29-15-9-10-16-30(29)40(34)50(46,47)26-12-5-4-6-13-26/h4-16,18,32-34,44H,17,19-22H2,1-3H3/t32-,33-,34-,36-,37-/m0/s1
InChIKeyKGYVLALYYGEMLI-HQXOCJRHSA-N
XLogP4.22
TPSA132.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.92
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 158448882) is (1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CC(=O)CCS[C@H]1C(=O)N2[C@H]3N(S(=O)(=O)c4ccccc4)c4ccccc4[C@@]3(C3=CCc4ccccc43)[C@H](O)[C@]2(SCCC(C)=O)C(=O)N1C.
What is the InChIKey of (1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is KGYVLALYYGEMLI-HQXOCJRHSA-N. The full InChI is InChI=1S/C37H37N3O7S3/c1-23(41)19-21-48-32-31(43)39-34-36(28-18-17-25-11-7-8-14-27(25)28,33(44)37(39,35(45)38(32)3)49-22-20-24(2)42)29-15-9-10-16-30(29)40(34)50(46,47)26-12-5-4-6-13-26/h4-16,18,32-34,44H,17,19-22H2,1-3H3/t32-,33-,34-,36-,37-/m0/s1.
What are the key properties of (1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 731.92 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,8S,9R)-16-(benzenesulfonyl)-8-hydroxy-9-(3H-inden-1-yl)-5-methyl-4,7-bis(3-oxobutylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 158448882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).