N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide

C27H38N2O8S — CID 6636518

IUPACN-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide
SMILESCO[C@@H]1C=CCC(=O)N[C@@H](C)C(=O)OC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)C=CCC(=O)OC[C@H]1C
InChIInChI=1S/C27H38N2O8S/c1-18-12-14-22(15-13-18)38(33,34)29-23-17-37-27(32)21(4)28-25(30)10-7-9-24(35-5)20(3)16-36-26(31)11-6-8-19(23)2/h6-9,12-15,19-21,23-24,29H,10-11,16-17H2,1-5H3,(H,28,30)/t19-,20-,21+,23-,24-/m1/s1
InChIKeyGSGNETKXMZHAFI-XSMZZKNVSA-N
MW550.67 g/mol
LogP2.43
Rot. Bonds4

About N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide

N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide (PubChem CID 6636518) has the molecular formula C27H38N2O8S and a molecular weight of 550.67 g/mol. Its IUPAC name is N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide
PubChem CID6636518
Molecular FormulaC27H38N2O8S
Molecular Weight550.67 g/mol
Exact Mass550.23
IUPAC NameN-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide
SMILESCO[C@@H]1C=CCC(=O)N[C@@H](C)C(=O)OC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)C=CCC(=O)OC[C@H]1C
InChIInChI=1S/C27H38N2O8S/c1-18-12-14-22(15-13-18)38(33,34)29-23-17-37-27(32)21(4)28-25(30)10-7-9-24(35-5)20(3)16-36-26(31)11-6-8-19(23)2/h6-9,12-15,19-21,23-24,29H,10-11,16-17H2,1-5H3,(H,28,30)/t19-,20-,21+,23-,24-/m1/s1
InChIKeyGSGNETKXMZHAFI-XSMZZKNVSA-N
XLogP2.43
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.67
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide (CID 6636518) is N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide is CO[C@@H]1C=CCC(=O)N[C@@H](C)C(=O)OC[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)C=CCC(=O)OC[C@H]1C.
What is the InChIKey of N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide?
The InChIKey is GSGNETKXMZHAFI-XSMZZKNVSA-N. The full InChI is InChI=1S/C27H38N2O8S/c1-18-12-14-22(15-13-18)38(33,34)29-23-17-37-27(32)21(4)28-25(30)10-7-9-24(35-5)20(3)16-36-26(31)11-6-8-19(23)2/h6-9,12-15,19-21,23-24,29H,10-11,16-17H2,1-5H3,(H,28,30)/t19-,20-,21+,23-,24-/m1/s1.
What are the key properties of N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide?
N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide has a molecular weight of 550.67 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,9R,10R,17R,18S)-9-methoxy-3,10,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-18-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6636518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).