(9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one

C26H41NO4S2 — CID 68875783

IUPAC(9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one
SMILESCC1=CC[C@@H](C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)SC(C)C(O)[C@@H](C)CCC1
InChIInChI=1S/C26H41NO4S2/c1-16-9-8-10-17(2)25(30)19(4)33-26(6,7)23(28)14-24(29)31-22(12-11-16)18(3)13-21-15-32-20(5)27-21/h11,13,15,17,19,22-23,25,28,30H,8-10,12,14H2,1-7H3/t17-,19?,22-,23?,25?/m0/s1
InChIKeyNJYQMYDUEHIHJT-ZQMLNANVSA-N
MW495.75 g/mol
LogP5.94
Rot. Bonds2

About (9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one

(9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one (PubChem CID 68875783) has the molecular formula C26H41NO4S2 and a molecular weight of 495.75 g/mol. Its IUPAC name is (9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one.

Molecular Properties

Compound Name(9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one
PubChem CID68875783
Molecular FormulaC26H41NO4S2
Molecular Weight495.75 g/mol
Exact Mass495.25
IUPAC Name(9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one
SMILESCC1=CC[C@@H](C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)SC(C)C(O)[C@@H](C)CCC1
InChIInChI=1S/C26H41NO4S2/c1-16-9-8-10-17(2)25(30)19(4)33-26(6,7)23(28)14-24(29)31-22(12-11-16)18(3)13-21-15-32-20(5)27-21/h11,13,15,17,19,22-23,25,28,30H,8-10,12,14H2,1-7H3/t17-,19?,22-,23?,25?/m0/s1
InChIKeyNJYQMYDUEHIHJT-ZQMLNANVSA-N
XLogP5.94
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.75
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one?
The IUPAC name of (9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one (CID 68875783) is (9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one.
What is the SMILES notation for (9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one?
The canonical SMILES for (9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one is CC1=CC[C@@H](C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)SC(C)C(O)[C@@H](C)CCC1.
What is the InChIKey of (9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one?
The InChIKey is NJYQMYDUEHIHJT-ZQMLNANVSA-N. The full InChI is InChI=1S/C26H41NO4S2/c1-16-9-8-10-17(2)25(30)19(4)33-26(6,7)23(28)14-24(29)31-22(12-11-16)18(3)13-21-15-32-20(5)27-21/h11,13,15,17,19,22-23,25,28,30H,8-10,12,14H2,1-7H3/t17-,19?,22-,23?,25?/m0/s1.
What are the key properties of (9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one?
(9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one has a molecular weight of 495.75 g/mol, XLogP of 5.94, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxa-6-thiacyclohexadec-13-en-2-one is sourced from PubChem (CID 68875783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).