(1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one

C22H27NO7S — CID 70694297

IUPAC(1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
SMILESCOC1=C[C@@]23CCN(S(C)(=O)=O)[C@@H](CCc4cc(OC)c(OC)c(OC)c42)C3=CC1=O
InChIInChI=1S/C22H27NO7S/c1-27-17-10-13-6-7-15-14-11-16(24)18(28-2)12-22(14,8-9-23(15)31(5,25)26)19(13)21(30-4)20(17)29-3/h10-12,15H,6-9H2,1-5H3/t15-,22+/m0/s1
InChIKeyOSVLEOKZCSAFCU-OYHNWAKOSA-N
MW449.53 g/mol
LogP1.97
Rot. Bonds5

About (1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one

(1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one (PubChem CID 70694297) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is (1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one.

Molecular Properties

Compound Name(1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
PubChem CID70694297
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name(1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one
SMILESCOC1=C[C@@]23CCN(S(C)(=O)=O)[C@@H](CCc4cc(OC)c(OC)c(OC)c42)C3=CC1=O
InChIInChI=1S/C22H27NO7S/c1-27-17-10-13-6-7-15-14-11-16(24)18(28-2)12-22(14,8-9-23(15)31(5,25)26)19(13)21(30-4)20(17)29-3/h10-12,15H,6-9H2,1-5H3/t15-,22+/m0/s1
InChIKeyOSVLEOKZCSAFCU-OYHNWAKOSA-N
XLogP1.97
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one?
The IUPAC name of (1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one (CID 70694297) is (1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one.
What is the SMILES notation for (1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one?
The canonical SMILES for (1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one is COC1=C[C@@]23CCN(S(C)(=O)=O)[C@@H](CCc4cc(OC)c(OC)c(OC)c42)C3=CC1=O.
What is the InChIKey of (1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one?
The InChIKey is OSVLEOKZCSAFCU-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-27-17-10-13-6-7-15-14-11-16(24)18(28-2)12-22(14,8-9-23(15)31(5,25)26)19(13)21(30-4)20(17)29-3/h10-12,15H,6-9H2,1-5H3/t15-,22+/m0/s1.
What are the key properties of (1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one?
(1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one has a molecular weight of 449.53 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-3,4,5,14-tetramethoxy-18-methylsulfonyl-18-azatetracyclo[8.5.3.01,11.02,7]octadeca-2,4,6,11,14-pentaen-13-one is sourced from PubChem (CID 70694297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).