(1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione

C27H39NO6S — CID 24862174

IUPAC(1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@@H]2CCC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(=O)O1)[C@H]2O
InChIInChI=1S/C27H39NO6S/c1-15(11-18-14-35-16(2)28-18)21-12-22-20(33-22)10-6-8-17-7-5-9-19(25(17)31)26(32)27(3,4)23(29)13-24(30)34-21/h11,14,17,19-23,25,29,31H,5-10,12-13H2,1-4H3/b15-11+/t17-,19+,20+,21-,22-,23-,25-/m0/s1
InChIKeyRTICJKQHAGGOLJ-ANZJJFPKSA-N
MW505.68 g/mol
LogP4.23
Rot. Bonds2

About (1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione

(1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione (PubChem CID 24862174) has the molecular formula C27H39NO6S and a molecular weight of 505.68 g/mol. Its IUPAC name is (1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione.

Molecular Properties

Compound Name(1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione
PubChem CID24862174
Molecular FormulaC27H39NO6S
Molecular Weight505.68 g/mol
Exact Mass505.25
IUPAC Name(1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@@H]2CCC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(=O)O1)[C@H]2O
InChIInChI=1S/C27H39NO6S/c1-15(11-18-14-35-16(2)28-18)21-12-22-20(33-22)10-6-8-17-7-5-9-19(25(17)31)26(32)27(3,4)23(29)13-24(30)34-21/h11,14,17,19-23,25,29,31H,5-10,12-13H2,1-4H3/b15-11+/t17-,19+,20+,21-,22-,23-,25-/m0/s1
InChIKeyRTICJKQHAGGOLJ-ANZJJFPKSA-N
XLogP4.23
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.68
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione?
The IUPAC name of (1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione (CID 24862174) is (1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione.
What is the SMILES notation for (1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione?
The canonical SMILES for (1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione is C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@@H]2CCC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(=O)O1)[C@H]2O.
What is the InChIKey of (1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione?
The InChIKey is RTICJKQHAGGOLJ-ANZJJFPKSA-N. The full InChI is InChI=1S/C27H39NO6S/c1-15(11-18-14-35-16(2)28-18)21-12-22-20(33-22)10-6-8-17-7-5-9-19(25(17)31)26(32)27(3,4)23(29)13-24(30)34-21/h11,14,17,19-23,25,29,31H,5-10,12-13H2,1-4H3/b15-11+/t17-,19+,20+,21-,22-,23-,25-/m0/s1.
What are the key properties of (1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione?
(1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione has a molecular weight of 505.68 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,9S,13S,16R,20S)-13,20-dihydroxy-14,14-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6,10-dioxatricyclo[14.3.1.05,7]icosane-11,15-dione is sourced from PubChem (CID 24862174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).