(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

C27H41NO7S — CID 10128595

IUPAC(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C(=C\c1csc(CO)n1)[C@@H]1C/C=C(/CO)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H41NO7S/c1-16-7-6-8-19(13-29)9-10-21(17(2)11-20-15-36-23(14-30)28-20)35-24(32)12-22(31)27(4,5)26(34)18(3)25(16)33/h9,11,15-16,18,21-22,25,29-31,33H,6-8,10,12-14H2,1-5H3/b17-11+,19-9+/t16-,18+,21-,22-,25-/m0/s1
InChIKeyWFGBIZQKLKDZTA-XQRCBBSISA-N
MW523.69 g/mol
LogP3.42
Rot. Bonds4

About (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 10128595) has the molecular formula C27H41NO7S and a molecular weight of 523.69 g/mol. Its IUPAC name is (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID10128595
Molecular FormulaC27H41NO7S
Molecular Weight523.69 g/mol
Exact Mass523.26
IUPAC Name(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C(=C\c1csc(CO)n1)[C@@H]1C/C=C(/CO)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C27H41NO7S/c1-16-7-6-8-19(13-29)9-10-21(17(2)11-20-15-36-23(14-30)28-20)35-24(32)12-22(31)27(4,5)26(34)18(3)25(16)33/h9,11,15-16,18,21-22,25,29-31,33H,6-8,10,12-14H2,1-5H3/b17-11+,19-9+/t16-,18+,21-,22-,25-/m0/s1
InChIKeyWFGBIZQKLKDZTA-XQRCBBSISA-N
XLogP3.42
TPSA137.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.69
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 10128595) is (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is C/C(=C\c1csc(CO)n1)[C@@H]1C/C=C(/CO)CCC[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,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is WFGBIZQKLKDZTA-XQRCBBSISA-N. The full InChI is InChI=1S/C27H41NO7S/c1-16-7-6-8-19(13-29)9-10-21(17(2)11-20-15-36-23(14-30)28-20)35-24(32)12-22(31)27(4,5)26(34)18(3)25(16)33/h9,11,15-16,18,21-22,25,29-31,33H,6-8,10,12-14H2,1-5H3/b17-11+,19-9+/t16-,18+,21-,22-,25-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 523.69 g/mol, XLogP of 3.42, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13E,16S)-4,8-dihydroxy-13-(hydroxymethyl)-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 10128595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).