(7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione

C28H30N8O3S — CID 131935059

IUPAC(7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione
SMILESCN1CCNC(=O)C[C@H]2CN(Cc3nc(-c4ccccc4)cs3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O
InChIInChI=1S/C28H30N8O3S/c1-33-11-9-29-25(37)12-20-13-34(17-26-30-23(18-40-26)19-6-3-2-4-7-19)16-24(20)36-15-21(31-32-36)14-35-10-5-8-22(27(33)38)28(35)39/h2-8,10,15,18,20,24H,9,11-14,16-17H2,1H3,(H,29,37)/t20-,24+/m0/s1
InChIKeyWCRRTGCXRUAVTL-GBXCKJPGSA-N
MW558.67 g/mol
LogP1.88
Rot. Bonds3

About (7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione

(7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione (PubChem CID 131935059) has the molecular formula C28H30N8O3S and a molecular weight of 558.67 g/mol. Its IUPAC name is (7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione.

Molecular Properties

Compound Name(7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione
PubChem CID131935059
Molecular FormulaC28H30N8O3S
Molecular Weight558.67 g/mol
Exact Mass558.22
IUPAC Name(7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione
SMILESCN1CCNC(=O)C[C@H]2CN(Cc3nc(-c4ccccc4)cs3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O
InChIInChI=1S/C28H30N8O3S/c1-33-11-9-29-25(37)12-20-13-34(17-26-30-23(18-40-26)19-6-3-2-4-7-19)16-24(20)36-15-21(31-32-36)14-35-10-5-8-22(27(33)38)28(35)39/h2-8,10,15,18,20,24H,9,11-14,16-17H2,1H3,(H,29,37)/t20-,24+/m0/s1
InChIKeyWCRRTGCXRUAVTL-GBXCKJPGSA-N
XLogP1.88
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione?
The IUPAC name of (7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione (CID 131935059) is (7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione.
What is the SMILES notation for (7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione?
The canonical SMILES for (7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione is CN1CCNC(=O)C[C@H]2CN(Cc3nc(-c4ccccc4)cs3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O.
What is the InChIKey of (7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione?
The InChIKey is WCRRTGCXRUAVTL-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H30N8O3S/c1-33-11-9-29-25(37)12-20-13-34(17-26-30-23(18-40-26)19-6-3-2-4-7-19)16-24(20)36-15-21(31-32-36)14-35-10-5-8-22(27(33)38)28(35)39/h2-8,10,15,18,20,24H,9,11-14,16-17H2,1H3,(H,29,37)/t20-,24+/m0/s1.
What are the key properties of (7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione?
(7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione has a molecular weight of 558.67 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-17-methyl-9-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4,5,6,9,14,17-heptazatetracyclo[17.3.1.13,6.07,11]tetracosa-3(24),4,19,21-tetraene-13,18,23-trione is sourced from PubChem (CID 131935059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).