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

C29H41NO5S — CID 87104940

IUPAC(1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc2cc(C3C[C@@H]4O[C@]4(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1
InChIInChI=1S/C29H41NO5S/c1-16-9-8-12-29(7)25(35-29)14-22(20-10-11-23-21(13-20)30-19(4)36-23)34-26(32)15-24(31)28(5,6)27(33)18(3)17(16)2/h10-11,13,16-18,22,24-25,31H,8-9,12,14-15H2,1-7H3/t16-,17-,18+,22?,24-,25-,29+/m0/s1
InChIKeyYWCXVMBWJQUZBY-AVHJNFACSA-N
MW515.72 g/mol
LogP6.18
Rot. Bonds1

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

(1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87104940) has the molecular formula C29H41NO5S and a molecular weight of 515.72 g/mol. Its IUPAC name is (1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID87104940
Molecular FormulaC29H41NO5S
Molecular Weight515.72 g/mol
Exact Mass515.27
IUPAC Name(1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCc1nc2cc(C3C[C@@H]4O[C@]4(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1
InChIInChI=1S/C29H41NO5S/c1-16-9-8-12-29(7)25(35-29)14-22(20-10-11-23-21(13-20)30-19(4)36-23)34-26(32)15-24(31)28(5,6)27(33)18(3)17(16)2/h10-11,13,16-18,22,24-25,31H,8-9,12,14-15H2,1-7H3/t16-,17-,18+,22?,24-,25-,29+/m0/s1
InChIKeyYWCXVMBWJQUZBY-AVHJNFACSA-N
XLogP6.18
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.72
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-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,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87104940) is (1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc2cc(C3C[C@@H]4O[C@]4(C)CCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1.
What is the InChIKey of (1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is YWCXVMBWJQUZBY-AVHJNFACSA-N. The full InChI is InChI=1S/C29H41NO5S/c1-16-9-8-12-29(7)25(35-29)14-22(20-10-11-23-21(13-20)30-19(4)36-23)34-26(32)15-24(31)28(5,6)27(33)18(3)17(16)2/h10-11,13,16-18,22,24-25,31H,8-9,12,14-15H2,1-7H3/t16-,17-,18+,22?,24-,25-,29+/m0/s1.
What are the key properties of (1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 515.72 g/mol, XLogP of 6.18, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87104940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).