(4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

C27H41ClN2O5S — CID 10325026

IUPAC(4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(Cl)=C/c2csc(CN)n2)C/C=C(/C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C27H41ClN2O5S/c1-6-19-25(33)17(3)9-7-8-16(2)10-11-21(20(28)12-18-15-36-23(14-29)30-18)35-24(32)13-22(31)27(4,5)26(19)34/h10,12,15,17,19,21-22,25,31,33H,6-9,11,13-14,29H2,1-5H3/b16-10-,20-12-/t17-,19+,21-,22-,25-/m0/s1
InChIKeySDEHDIDMEJANTI-KDDIPNHPSA-N
MW541.15 g/mol
LogP4.98
Rot. Bonds4

About (4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 10325026) has the molecular formula C27H41ClN2O5S and a molecular weight of 541.15 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID10325026
Molecular FormulaC27H41ClN2O5S
Molecular Weight541.15 g/mol
Exact Mass540.24
IUPAC Name(4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(Cl)=C/c2csc(CN)n2)C/C=C(/C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C27H41ClN2O5S/c1-6-19-25(33)17(3)9-7-8-16(2)10-11-21(20(28)12-18-15-36-23(14-29)30-18)35-24(32)13-22(31)27(4,5)26(19)34/h10,12,15,17,19,21-22,25,31,33H,6-9,11,13-14,29H2,1-5H3/b16-10-,20-12-/t17-,19+,21-,22-,25-/m0/s1
InChIKeySDEHDIDMEJANTI-KDDIPNHPSA-N
XLogP4.98
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.15
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

(4R,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 22871147
(4S,7R,8S,9S,13Z,16S)-16-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10118176
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(Z)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10118224
(4S,7R,8S,9S,16S)-16-[1-chloro-2-[2-(hydroxymethyl)-1,3-oxazol-4-yl]ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 90732215
(4S,7R,8S,9S,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10345698
(13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59077231
(4S,7R,8S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59104617
(4R,7S,8R,9S,16R)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 169410170
(5S,9S,11Z,16S,17S,18R)-18-ethyl-5,17-dihydroxy-12,16-dimethyl-9-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8-oxaspiro[3.15]nonadec-11-ene-7,19-dione
CID 11504530
(1S,3S,10R,11S,12S,16R)-10-ethyl-3-[1-fluoro-2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87852510
(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
(4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 135271235

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 10325026) is (4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(Cl)=C/c2csc(CN)n2)C/C=C(/C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of (4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is SDEHDIDMEJANTI-KDDIPNHPSA-N. The full InChI is InChI=1S/C27H41ClN2O5S/c1-6-19-25(33)17(3)9-7-8-16(2)10-11-21(20(28)12-18-15-36-23(14-29)30-18)35-24(32)13-22(31)27(4,5)26(19)34/h10,12,15,17,19,21-22,25,31,33H,6-9,11,13-14,29H2,1-5H3/b16-10-,20-12-/t17-,19+,21-,22-,25-/m0/s1.
What are the key properties of (4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 541.15 g/mol, XLogP of 4.98, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,13Z,16S)-16-[(Z)-2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1-chloroethenyl]-7-ethyl-4,8-dihydroxy-5,5,9,13-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 10325026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).