(1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione

C30H43NO7S — CID 71055973

IUPAC(1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione
SMILESCc1nc2cc([C@@H]3CC[C@](C)(O)CCC[C@H](C)[C@@H]4O[C@H](CO)C[C@H]4C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1
InChIInChI=1S/C30H43NO7S/c1-17-7-6-11-30(5,36)12-10-23(19-8-9-24-22(13-19)31-18(2)39-24)38-26(34)15-25(33)29(3,4)28(35)21-14-20(16-32)37-27(17)21/h8-9,13,17,20-21,23,25,27,32-33,36H,6-7,10-12,14-16H2,1-5H3/t17-,20-,21+,23-,25-,27-,30+/m0/s1
InChIKeyHFULTEUREINIRM-XAWAFDMJSA-N
MW561.74 g/mol
LogP4.65
Rot. Bonds2

About (1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione

(1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione (PubChem CID 71055973) has the molecular formula C30H43NO7S and a molecular weight of 561.74 g/mol. Its IUPAC name is (1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione.

Molecular Properties

Compound Name(1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione
PubChem CID71055973
Molecular FormulaC30H43NO7S
Molecular Weight561.74 g/mol
Exact Mass561.28
IUPAC Name(1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione
SMILESCc1nc2cc([C@@H]3CC[C@](C)(O)CCC[C@H](C)[C@@H]4O[C@H](CO)C[C@H]4C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1
InChIInChI=1S/C30H43NO7S/c1-17-7-6-11-30(5,36)12-10-23(19-8-9-24-22(13-19)31-18(2)39-24)38-26(34)15-25(33)29(3,4)28(35)21-14-20(16-32)37-27(17)21/h8-9,13,17,20-21,23,25,27,32-33,36H,6-7,10-12,14-16H2,1-5H3/t17-,20-,21+,23-,25-,27-,30+/m0/s1
InChIKeyHFULTEUREINIRM-XAWAFDMJSA-N
XLogP4.65
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.74
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione?
The IUPAC name of (1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione (CID 71055973) is (1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione.
What is the SMILES notation for (1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione?
The canonical SMILES for (1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione is Cc1nc2cc([C@@H]3CC[C@](C)(O)CCC[C@H](C)[C@@H]4O[C@H](CO)C[C@H]4C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1.
What is the InChIKey of (1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione?
The InChIKey is HFULTEUREINIRM-XAWAFDMJSA-N. The full InChI is InChI=1S/C30H43NO7S/c1-17-7-6-11-30(5,36)12-10-23(19-8-9-24-22(13-19)31-18(2)39-24)38-26(34)15-25(33)29(3,4)28(35)21-14-20(16-32)37-27(17)21/h8-9,13,17,20-21,23,25,27,32-33,36H,6-7,10-12,14-16H2,1-5H3/t17-,20-,21+,23-,25-,27-,30+/m0/s1.
What are the key properties of (1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione?
(1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione has a molecular weight of 561.74 g/mol, XLogP of 4.65, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione is sourced from PubChem (CID 71055973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).