(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C27H38INO6S — CID 90844417

IUPAC(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC(=Cc1csc(C=CI)n1)[C@H]1C[C@@H]2O[C@H]2CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1
InChIInChI=1S/C27H38INO6S/c1-15-7-6-8-19-21(34-19)12-20(16(2)11-18-14-36-23(29-18)9-10-28)35-24(31)13-22(30)27(4,5)26(33)17(3)25(15)32/h9-11,14-15,17,19-22,25,30,32H,6-8,12-13H2,1-5H3/t15-,17+,19+,20-,21+,22-,25-/m1/s1
InChIKeyUKILQVQHTPHZIK-SRIXIFFZSA-N
MW631.57 g/mol
LogP5.18
Rot. Bonds3

About (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 90844417) has the molecular formula C27H38INO6S and a molecular weight of 631.57 g/mol. Its IUPAC name is (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID90844417
Molecular FormulaC27H38INO6S
Molecular Weight631.57 g/mol
Exact Mass631.15
IUPAC Name(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCC(=Cc1csc(C=CI)n1)[C@H]1C[C@@H]2O[C@H]2CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1
InChIInChI=1S/C27H38INO6S/c1-15-7-6-8-19-21(34-19)12-20(16(2)11-18-14-36-23(29-18)9-10-28)35-24(31)13-22(30)27(4,5)26(33)17(3)25(15)32/h9-11,14-15,17,19-22,25,30,32H,6-8,12-13H2,1-5H3/t15-,17+,19+,20-,21+,22-,25-/m1/s1
InChIKeyUKILQVQHTPHZIK-SRIXIFFZSA-N
XLogP5.18
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.57
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Related Compounds

(1S,3S,7S,10R,11R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 15280963
(1S,3S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59949922
(1S,3S,7S,10R,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 138106946
(1S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59894005
(1R,3S,10S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177482479
(3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(4S,7R,8S,9S,13R,14R,16S)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
CID 158815529
(1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane
CID 159007267
(1S,3S,7S,10S,11R,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10719407
(1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(azidomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91231548
(1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177386697
(4S,7R,8S,13R,14R)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
CID 123443603
(7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 90719323

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 90844417) is (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC(=Cc1csc(C=CI)n1)[C@H]1C[C@@H]2O[C@H]2CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1.
What is the InChIKey of (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is UKILQVQHTPHZIK-SRIXIFFZSA-N. The full InChI is InChI=1S/C27H38INO6S/c1-15-7-6-8-19-21(34-19)12-20(16(2)11-18-14-36-23(29-18)9-10-28)35-24(31)13-22(30)27(4,5)26(33)17(3)25(15)32/h9-11,14-15,17,19-22,25,30,32H,6-8,12-13H2,1-5H3/t15-,17+,19+,20-,21+,22-,25-/m1/s1.
What are the key properties of (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 631.57 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 90844417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).