N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide

C27H35NO8S — CID 6419596

IUPACN-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C/[C@@H](C)[C@@H]3C=C[C@H](O)[C@@H](COC(=O)C/C=C/[C@H]2C)O3)cc1
InChIInChI=1S/C27H35NO8S/c1-18-10-12-21(13-11-18)37(32,33)28-22-16-34-26(30)9-5-7-20(3)24-15-14-23(29)25(36-24)17-35-27(31)8-4-6-19(22)2/h4-7,10-15,19-20,22-25,28-29H,8-9,16-17H2,1-3H3/b6-4+,7-5+/t19-,20-,22-,23+,24+,25-/m1/s1
InChIKeyCKGNPKQTHORKOH-UKMQGTHHSA-N
MW533.64 g/mol
LogP2.59
Rot. Bonds3

About N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide

N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide (PubChem CID 6419596) has the molecular formula C27H35NO8S and a molecular weight of 533.64 g/mol. Its IUPAC name is N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide
PubChem CID6419596
Molecular FormulaC27H35NO8S
Molecular Weight533.64 g/mol
Exact Mass533.21
IUPAC NameN-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C/[C@@H](C)[C@@H]3C=C[C@H](O)[C@@H](COC(=O)C/C=C/[C@H]2C)O3)cc1
InChIInChI=1S/C27H35NO8S/c1-18-10-12-21(13-11-18)37(32,33)28-22-16-34-26(30)9-5-7-20(3)24-15-14-23(29)25(36-24)17-35-27(31)8-4-6-19(22)2/h4-7,10-15,19-20,22-25,28-29H,8-9,16-17H2,1-3H3/b6-4+,7-5+/t19-,20-,22-,23+,24+,25-/m1/s1
InChIKeyCKGNPKQTHORKOH-UKMQGTHHSA-N
XLogP2.59
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide
CID 6419598
N-[(3S,7Z,9R,10R,15Z,17S,18S)-18-methoxy-3,9,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]-4-methylbenzenesulfonamide
CID 16758301
N-[(3S,7Z,9R,10R,15Z,17S,18R)-18-methoxy-3,9,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]-4-methylbenzenesulfonamide
CID 16758296
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-4-methylbenzenesulfonamide
CID 110125809
N-[(1S,2S)-2-fluorocyclopropyl]-4-methylbenzenesulfonamide
CID 7154370
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
4-methyl-N-[(6S)-5-oxo-2H-pyran-6-yl]benzenesulfonamide
CID 71560269
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
N-[(3aS,4R,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[d][1,3]oxazol-4-yl]-4-methylbenzenesulfonamide
CID 10565716
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
N-cyclopent-2-en-1-yl-4-methylbenzenesulfonamide
CID 11183983

Frequently Asked Questions

What is the IUPAC name of N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide (CID 6419596) is N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C/[C@@H](C)[C@@H]3C=C[C@H](O)[C@@H](COC(=O)C/C=C/[C@H]2C)O3)cc1.
What is the InChIKey of N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide?
The InChIKey is CKGNPKQTHORKOH-UKMQGTHHSA-N. The full InChI is InChI=1S/C27H35NO8S/c1-18-10-12-21(13-11-18)37(32,33)28-22-16-34-26(30)9-5-7-20(3)24-15-14-23(29)25(36-24)17-35-27(31)8-4-6-19(22)2/h4-7,10-15,19-20,22-25,28-29H,8-9,16-17H2,1-3H3/b6-4+,7-5+/t19-,20-,22-,23+,24+,25-/m1/s1.
What are the key properties of N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide?
N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide has a molecular weight of 533.64 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6419596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).