(5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione

C27H39N3O4S — CID 70830453

IUPAC(5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione
SMILESC/C(=C\c1csc(C)n1)[C@@H]1Cc2nccn2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
InChIInChI=1S/C27H39N3O4S/c1-17-8-7-12-30-13-11-28-23(30)15-22(18(2)14-21-16-35-20(4)29-21)34-24(31)9-10-27(5,6)26(33)19(3)25(17)32/h11,13-14,16-17,19,22,25,32H,7-10,12,15H2,1-6H3/b18-14+/t17-,19+,22-,25-/m0/s1
InChIKeyYLLIFPKMGAYTDQ-ODWGWGSCSA-N
MW501.69 g/mol
LogP5.01
Rot. Bonds2

About (5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione

(5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione (PubChem CID 70830453) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is (5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione.

Molecular Properties

Compound Name(5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione
PubChem CID70830453
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Name(5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione
SMILESC/C(=C\c1csc(C)n1)[C@@H]1Cc2nccn2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1
InChIInChI=1S/C27H39N3O4S/c1-17-8-7-12-30-13-11-28-23(30)15-22(18(2)14-21-16-35-20(4)29-21)34-24(31)9-10-27(5,6)26(33)19(3)25(17)32/h11,13-14,16-17,19,22,25,32H,7-10,12,15H2,1-6H3/b18-14+/t17-,19+,22-,25-/m0/s1
InChIKeyYLLIFPKMGAYTDQ-ODWGWGSCSA-N
XLogP5.01
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione with MolForge

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

Launch Full Analysis

Related Compounds

(7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 177423867
(16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione
CID 142225308
(7R,8S,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione;methanol;2-methylpropane
CID 142880353
[(9S,11R)-10-hydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-4-yl] methanimidate
CID 143690653
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6,14-trione
CID 90749632
(1R,5S,7Z,12S,13S,14R,16R)-13-hydroxy-8,12,14,16-tetramethyl-5-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,19-dioxabicyclo[14.3.0]nonadec-7-ene-3,15,18-trione
CID 44538347
(1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(1-methylimidazol-2-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 88937396
(1R,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 125463313
(1R,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91546577
(1S,7S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59131072
(4S,5S,6R,9S,13S)-5,9-dihydroxy-4,6,8,8-tetramethyl-13-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12-oxa-1,16,17-triazabicyclo[13.2.1]octadeca-15(18),16-diene-7,11-dione
CID 56963728
(1R,3S,10S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177482479

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione?
The IUPAC name of (5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione (CID 70830453) is (5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione.
What is the SMILES notation for (5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione?
The canonical SMILES for (5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione is C/C(=C\c1csc(C)n1)[C@@H]1Cc2nccn2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O1.
What is the InChIKey of (5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione?
The InChIKey is YLLIFPKMGAYTDQ-ODWGWGSCSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-17-8-7-12-30-13-11-28-23(30)15-22(18(2)14-21-16-35-20(4)29-21)34-24(31)9-10-27(5,6)26(33)19(3)25(17)32/h11,13-14,16-17,19,22,25,32H,7-10,12,15H2,1-6H3/b18-14+/t17-,19+,22-,25-/m0/s1.
What are the key properties of (5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione?
(5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione has a molecular weight of 501.69 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R,14S)-6-hydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-13-oxa-1,17-diazabicyclo[14.3.0]nonadeca-16,18-diene-8,12-dione is sourced from PubChem (CID 70830453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).