(7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione

C28H42N2O6S — CID 135756223

IUPAC(7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
SMILESC/C(=C\c1csc(CN)n1)[C@@H]1CC2OC2(C)CC2CC2[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1
InChIInChI=1S/C28H42N2O6S/c1-14(7-18-13-37-23(12-29)30-18)20-9-22-28(6,36-22)11-17-8-19(17)15(2)25(33)16(3)26(34)27(4,5)21(31)10-24(32)35-20/h7,13,15-17,19-22,25,31,33H,8-12,29H2,1-6H3/b14-7+/t15-,16+,17?,19?,20-,21+,22?,25-,28?/m0/s1
InChIKeySXXZVEQZIXZNKB-SVIBXZBFSA-N
MW534.72 g/mol
LogP3.48
Rot. Bonds3

About (7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione

(7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione (PubChem CID 135756223) has the molecular formula C28H42N2O6S and a molecular weight of 534.72 g/mol. Its IUPAC name is (7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione.

Molecular Properties

Compound Name(7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
PubChem CID135756223
Molecular FormulaC28H42N2O6S
Molecular Weight534.72 g/mol
Exact Mass534.28
IUPAC Name(7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
SMILESC/C(=C\c1csc(CN)n1)[C@@H]1CC2OC2(C)CC2CC2[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1
InChIInChI=1S/C28H42N2O6S/c1-14(7-18-13-37-23(12-29)30-18)20-9-22-28(6,36-22)11-17-8-19(17)15(2)25(33)16(3)26(34)27(4,5)21(31)10-24(32)35-20/h7,13,15-17,19-22,25,31,33H,8-12,29H2,1-6H3/b14-7+/t15-,16+,17?,19?,20-,21+,22?,25-,28?/m0/s1
InChIKeySXXZVEQZIXZNKB-SVIBXZBFSA-N
XLogP3.48
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione with MolForge

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Related Compounds

(7R,11S,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
CID 11627978
(7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
CID 135756209
(1S,3S,7S,12S,16R)-3-[1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 118519969
(13Z)-3-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 20817535
(1S,3R,5S,7R,11S,14R,15R,16S,17S)-11,15-dihydroxy-12,12,14,16-tetramethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
CID 135795235
(1R,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91601604
(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90767267
(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,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
CID 143100971
(1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
CID 91221955
(1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91023613
2-aminoethyl-N-[[4-[(E)-2-[(1S,11S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-3-yl]prop-1-enyl]-1,3-thiazol-2-yl]methyl]phosphonamidic acid
CID 146246989

Frequently Asked Questions

What is the IUPAC name of (7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?
The IUPAC name of (7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione (CID 135756223) is (7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione.
What is the SMILES notation for (7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?
The canonical SMILES for (7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione is C/C(=C\c1csc(CN)n1)[C@@H]1CC2OC2(C)CC2CC2[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 (7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?
The InChIKey is SXXZVEQZIXZNKB-SVIBXZBFSA-N. The full InChI is InChI=1S/C28H42N2O6S/c1-14(7-18-13-37-23(12-29)30-18)20-9-22-28(6,36-22)11-17-8-19(17)15(2)25(33)16(3)26(34)27(4,5)21(31)10-24(32)35-20/h7,13,15-17,19-22,25,31,33H,8-12,29H2,1-6H3/b14-7+/t15-,16+,17?,19?,20-,21+,22?,25-,28?/m0/s1.
What are the key properties of (7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?
(7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione has a molecular weight of 534.72 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11R,14R,15S,16S)-7-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,15-dihydroxy-3,12,12,14,16-pentamethyl-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione is sourced from PubChem (CID 135756223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).