(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

C25H36N4O5S — CID 56963728

IUPAC(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
SMILESC/C(=C\c1csc(C)n1)[C@@H]1Cc2cn(nn2)CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H36N4O5S/c1-14-7-8-29-12-18(27-28-29)10-20(15(2)9-19-13-35-17(4)26-19)34-22(31)11-21(30)25(5,6)24(33)16(3)23(14)32/h9,12-14,16,20-21,23,30,32H,7-8,10-11H2,1-6H3/b15-9+/t14-,16+,20-,21-,23-/m0/s1
InChIKeyRTRDMFAHGQCBBU-LVCKUOAYSA-N
MW504.65 g/mol
LogP2.98
Rot. Bonds2

About (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

(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 (PubChem CID 56963728) has the molecular formula C25H36N4O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56963728
Molecular FormulaC25H36N4O5S
Molecular Weight504.65 g/mol
Exact Mass504.24
IUPAC Name(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
SMILESC/C(=C\c1csc(C)n1)[C@@H]1Cc2cn(nn2)CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C25H36N4O5S/c1-14-7-8-29-12-18(27-28-29)10-20(15(2)9-19-13-35-17(4)26-19)34-22(31)11-21(30)25(5,6)24(33)16(3)23(14)32/h9,12-14,16,20-21,23,30,32H,7-8,10-11H2,1-6H3/b15-9+/t14-,16+,20-,21-,23-/m0/s1
InChIKeyRTRDMFAHGQCBBU-LVCKUOAYSA-N
XLogP2.98
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.65
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\c1csc(C)n1)[C@@H]1Cc2cn(nn2)CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (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?
The InChIKey is RTRDMFAHGQCBBU-LVCKUOAYSA-N. The full InChI is InChI=1S/C25H36N4O5S/c1-14-7-8-29-12-18(27-28-29)10-20(15(2)9-19-13-35-17(4)26-19)34-22(31)11-21(30)25(5,6)24(33)16(3)23(14)32/h9,12-14,16,20-21,23,30,32H,7-8,10-11H2,1-6H3/b15-9+/t14-,16+,20-,21-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.65 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56963728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).