(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione

C29H39NO5S — CID 59732609

IUPAC(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
SMILESCc1nc2cc([C@@H]3CC4CC4(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1
InChIInChI=1S/C29H39NO5S/c1-16-8-7-11-29(6)15-20(29)13-22(19-9-10-23-21(12-19)30-18(3)36-23)35-25(32)14-24(31)28(4,5)27(34)17(2)26(16)33/h7-10,12,16-17,20,22,24,26,31,33H,11,13-15H2,1-6H3/b8-7+/t16-,17+,20?,22-,24-,26-,29?/m0/s1
InChIKeyJNNUTHUMXDWYOV-HCZSSTMPSA-N
MW513.70 g/mol
LogP5.54
Rot. Bonds1

About (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione

(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione (PubChem CID 59732609) has the molecular formula C29H39NO5S and a molecular weight of 513.70 g/mol. Its IUPAC name is (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione.

Molecular Properties

Compound Name(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
PubChem CID59732609
Molecular FormulaC29H39NO5S
Molecular Weight513.70 g/mol
Exact Mass513.25
IUPAC Name(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
SMILESCc1nc2cc([C@@H]3CC4CC4(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1
InChIInChI=1S/C29H39NO5S/c1-16-8-7-11-29(6)15-20(29)13-22(19-9-10-23-21(12-19)30-18(3)36-23)35-25(32)14-24(31)28(4,5)27(34)17(2)26(16)33/h7-10,12,16-17,20,22,24,26,31,33H,11,13-15H2,1-6H3/b8-7+/t16-,17+,20?,22-,24-,26-,29?/m0/s1
InChIKeyJNNUTHUMXDWYOV-HCZSSTMPSA-N
XLogP5.54
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione with MolForge

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Related Compounds

(13Z)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 20817565
(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
(4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione
CID 135746249
(1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59818459
(1S,3S,7S,10R,11S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90699632
(3S,7S,10R,11S,12S,13E)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 59732606
(3E,6S,10S,13S,14S,15S)-3-chloro-13-ethyl-10,14-dihydroxy-11,11,15-trimethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione
CID 135746247
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 68812052
(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
(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
(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzoxazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione;bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione);bis((3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione)
CID 161004131
(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

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?
The IUPAC name of (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione (CID 59732609) is (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione.
What is the SMILES notation for (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?
The canonical SMILES for (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione is Cc1nc2cc([C@@H]3CC4CC4(C)C/C=C/[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1.
What is the InChIKey of (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?
The InChIKey is JNNUTHUMXDWYOV-HCZSSTMPSA-N. The full InChI is InChI=1S/C29H39NO5S/c1-16-8-7-11-29(6)15-20(29)13-22(19-9-10-23-21(12-19)30-18(3)36-23)35-25(32)14-24(31)28(4,5)27(34)17(2)26(16)33/h7-10,12,16-17,20,22,24,26,31,33H,11,13-15H2,1-6H3/b8-7+/t16-,17+,20?,22-,24-,26-,29?/m0/s1.
What are the key properties of (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione?
(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione has a molecular weight of 513.70 g/mol, XLogP of 5.54, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione is sourced from PubChem (CID 59732609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).