(1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C28H39NO7S — CID 87443390

IUPAC(1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(CO)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)C1O
InChIInChI=1S/C28H39NO7S/c1-15-7-6-10-28(5)22(36-28)12-19(17-8-9-20-18(11-17)29-23(14-30)37-20)35-24(32)13-21(31)27(3,4)26(34)16(2)25(15)33/h8-9,11,15-16,19,21-22,25,30-31,33H,6-7,10,12-14H2,1-5H3/t15-,16?,19-,21-,22-,25?,28+/m0/s1
InChIKeyZMKNYAULUIWSMH-YMTVBLBASA-N
MW533.69 g/mol
LogP4.08
Rot. Bonds2

About (1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87443390) has the molecular formula C28H39NO7S and a molecular weight of 533.69 g/mol. Its IUPAC name is (1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID87443390
Molecular FormulaC28H39NO7S
Molecular Weight533.69 g/mol
Exact Mass533.24
IUPAC Name(1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(CO)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)C1O
InChIInChI=1S/C28H39NO7S/c1-15-7-6-10-28(5)22(36-28)12-19(17-8-9-20-18(11-17)29-23(14-30)37-20)35-24(32)13-21(31)27(3,4)26(34)16(2)25(15)33/h8-9,11,15-16,19,21-22,25,30-31,33H,6-7,10,12-14H2,1-5H3/t15-,16?,19-,21-,22-,25?,28+/m0/s1
InChIKeyZMKNYAULUIWSMH-YMTVBLBASA-N
XLogP4.08
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87443390) is (1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(CO)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)C1O.
What is the InChIKey of (1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is ZMKNYAULUIWSMH-YMTVBLBASA-N. The full InChI is InChI=1S/C28H39NO7S/c1-15-7-6-10-28(5)22(36-28)12-19(17-8-9-20-18(11-17)29-23(14-30)37-20)35-24(32)13-21(31)27(3,4)26(34)16(2)25(15)33/h8-9,11,15-16,19,21-22,25,30-31,33H,6-7,10,12-14H2,1-5H3/t15-,16?,19-,21-,22-,25?,28+/m0/s1.
What are the key properties of (1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 533.69 g/mol, XLogP of 4.08, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,12S,16R)-7,11-dihydroxy-3-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87443390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).