N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide

C23H29NO9S — CID 91057831

IUPACN-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
SMILESC[C@@H]1C=CC(O)[C@@H](O)[C@@H](O)CC=Cc2c(c(O)cc3oc(CNS(C)(=O)=O)cc23)C(=O)O[C@H]1C
InChIInChI=1S/C23H29NO9S/c1-12-7-8-18(26)22(28)17(25)6-4-5-15-16-9-14(11-24-34(3,30)31)33-20(16)10-19(27)21(15)23(29)32-13(12)2/h4-5,7-10,12-13,17-18,22,24-28H,6,11H2,1-3H3/t12-,13+,17+,18?,22+/m1/s1
InChIKeyCNAICOKWNPDGLN-CWFSOARISA-N
MW495.55 g/mol
LogP1.42
Rot. Bonds3

About N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide

N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide (PubChem CID 91057831) has the molecular formula C23H29NO9S and a molecular weight of 495.55 g/mol. Its IUPAC name is N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
PubChem CID91057831
Molecular FormulaC23H29NO9S
Molecular Weight495.55 g/mol
Exact Mass495.16
IUPAC NameN-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
SMILESC[C@@H]1C=CC(O)[C@@H](O)[C@@H](O)CC=Cc2c(c(O)cc3oc(CNS(C)(=O)=O)cc23)C(=O)O[C@H]1C
InChIInChI=1S/C23H29NO9S/c1-12-7-8-18(26)22(28)17(25)6-4-5-15-16-9-14(11-24-34(3,30)31)33-20(16)10-19(27)21(15)23(29)32-13(12)2/h4-5,7-10,12-13,17-18,22,24-28H,6,11H2,1-3H3/t12-,13+,17+,18?,22+/m1/s1
InChIKeyCNAICOKWNPDGLN-CWFSOARISA-N
XLogP1.42
TPSA166.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[(4S,5R,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide
CID 59467076
N-[[(6Z,10S,12E)-10,21-dihydroxy-2,8-dioxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide;hydrate
CID 162042813
(4S,5R,6Z,8R,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5,8-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 58453146
(4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
CID 58304979
(6Z,12Z)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 166815257
2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid
CID 143752264
(4R,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58305037
(6Z,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 126636332
(5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304385
(5R,6Z,9R,10S,12E)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-8-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 165097055
(4S,5R,6E,9S,10S,12E)-7-fluoro-8,9,10,18-tetrahydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 126636669
(5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione
CID 142805986

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide (CID 91057831) is N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide is C[C@@H]1C=CC(O)[C@@H](O)[C@@H](O)CC=Cc2c(c(O)cc3oc(CNS(C)(=O)=O)cc23)C(=O)O[C@H]1C.
What is the InChIKey of N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide?
The InChIKey is CNAICOKWNPDGLN-CWFSOARISA-N. The full InChI is InChI=1S/C23H29NO9S/c1-12-7-8-18(26)22(28)17(25)6-4-5-15-16-9-14(11-24-34(3,30)31)33-20(16)10-19(27)21(15)23(29)32-13(12)2/h4-5,7-10,12-13,17-18,22,24-28H,6,11H2,1-3H3/t12-,13+,17+,18?,22+/m1/s1.
What are the key properties of N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide?
N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide has a molecular weight of 495.55 g/mol, XLogP of 1.42, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R,9S,10S)-8,9,10,21-tetrahydroxy-4,5-dimethyl-2-oxo-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaen-17-yl]methyl]methanesulfonamide is sourced from PubChem (CID 91057831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).