(1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol

C26H27N3O2S — CID 46245411

IUPAC(1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol
SMILESCN1CC[C@@]23CC4C(C[C@@]2(O)[C@@H]1Cc1ccc(O)cc13)Sc1nc(-c2ccccc2)cn14
InChIInChI=1S/C26H27N3O2S/c1-28-10-9-25-13-21-22(32-24-27-20(15-29(21)24)16-5-3-2-4-6-16)14-26(25,31)23(28)11-17-7-8-18(30)12-19(17)25/h2-8,12,15,21-23,30-31H,9-11,13-14H2,1H3/t21?,22?,23-,25-,26+/m0/s1
InChIKeyNVIKTHMIPIOQCT-DYFNSWCYSA-N
MW445.59 g/mol
LogP3.99
Rot. Bonds1

About (1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol

(1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol (PubChem CID 46245411) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is (1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol.

Molecular Properties

Compound Name(1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol
PubChem CID46245411
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name(1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol
SMILESCN1CC[C@@]23CC4C(C[C@@]2(O)[C@@H]1Cc1ccc(O)cc13)Sc1nc(-c2ccccc2)cn14
InChIInChI=1S/C26H27N3O2S/c1-28-10-9-25-13-21-22(32-24-27-20(15-29(21)24)16-5-3-2-4-6-16)14-26(25,31)23(28)11-17-7-8-18(30)12-19(17)25/h2-8,12,15,21-23,30-31H,9-11,13-14H2,1H3/t21?,22?,23-,25-,26+/m0/s1
InChIKeyNVIKTHMIPIOQCT-DYFNSWCYSA-N
XLogP3.99
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol with MolForge

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Related Compounds

(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
CID 121389032
N-[(1R,9R,10S,12S)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 77105746
(1R,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
CID 90679099
5-methyl-N-[(9R,10S,12S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]hexanamide
CID 146601271
(9R,10S)-10-hydroxy-16-methyl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4-carboxylic acid
CID 135196216
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-4,21-dimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262253
16-(cyclopropylmethyl)-12-propan-2-yl-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 123514689
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262254
(1R,9R,10S)-10-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 13145934
(1R,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one
CID 91552066
(1R,9R,10S)-4-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172755156
(1R,9R,13R)-10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 90673967

Frequently Asked Questions

What is the IUPAC name of (1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol?
The IUPAC name of (1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol (CID 46245411) is (1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol.
What is the SMILES notation for (1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol?
The canonical SMILES for (1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol is CN1CC[C@@]23CC4C(C[C@@]2(O)[C@@H]1Cc1ccc(O)cc13)Sc1nc(-c2ccccc2)cn14.
What is the InChIKey of (1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol?
The InChIKey is NVIKTHMIPIOQCT-DYFNSWCYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-28-10-9-25-13-21-22(32-24-27-20(15-29(21)24)16-5-3-2-4-6-16)14-26(25,31)23(28)11-17-7-8-18(30)12-19(17)25/h2-8,12,15,21-23,30-31H,9-11,13-14H2,1H3/t21?,22?,23-,25-,26+/m0/s1.
What are the key properties of (1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol?
(1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol has a molecular weight of 445.59 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,13S)-23-methyl-6-phenyl-9-thia-4,7,23-triazahexacyclo[11.7.3.01,12.03,10.04,8.015,20]tricosa-5,7,15(20),16,18-pentaene-12,18-diol is sourced from PubChem (CID 46245411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).