(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

C28H39NO6S — CID 11156611

IUPAC(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/C[C@@H](c2ccc3sc(CO)nc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C28H39NO6S/c1-16-7-6-8-17(2)26(33)18(3)27(34)28(4,5)23(31)14-25(32)35-21(11-9-16)19-10-12-22-20(13-19)29-24(15-30)36-22/h9-10,12-13,17-18,21,23,26,30-31,33H,6-8,11,14-15H2,1-5H3/b16-9-/t17-,18+,21-,23-,26-/m0/s1
InChIKeyJBJCGBDMNXKJFN-QXKFKBPZSA-N
MW517.69 g/mol
LogP4.87
Rot. Bonds2

About (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 11156611) has the molecular formula C28H39NO6S and a molecular weight of 517.69 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID11156611
Molecular FormulaC28H39NO6S
Molecular Weight517.69 g/mol
Exact Mass517.25
IUPAC Name(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C1=C/C[C@@H](c2ccc3sc(CO)nc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C28H39NO6S/c1-16-7-6-8-17(2)26(33)18(3)27(34)28(4,5)23(31)14-25(32)35-21(11-9-16)19-10-12-22-20(13-19)29-24(15-30)36-22/h9-10,12-13,17-18,21,23,26,30-31,33H,6-8,11,14-15H2,1-5H3/b16-9-/t17-,18+,21-,23-,26-/m0/s1
InChIKeyJBJCGBDMNXKJFN-QXKFKBPZSA-N
XLogP4.87
TPSA116.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-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,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 11156611) is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/C[C@@H](c2ccc3sc(CO)nc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.
What is the InChIKey of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is JBJCGBDMNXKJFN-QXKFKBPZSA-N. The full InChI is InChI=1S/C28H39NO6S/c1-16-7-6-8-17(2)26(33)18(3)27(34)28(4,5)23(31)14-25(32)35-21(11-9-16)19-10-12-22-20(13-19)29-24(15-30)36-22/h9-10,12-13,17-18,21,23,26,30-31,33H,6-8,11,14-15H2,1-5H3/b16-9-/t17-,18+,21-,23-,26-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 517.69 g/mol, XLogP of 4.87, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 11156611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).