(4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione

C26H41NO5S — CID 142083742

IUPAC(4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C=N/C(=C\SC)/C=C(\C)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H41NO5S/c1-7-27-21(16-33-6)14-18(3)23-13-11-9-8-10-12-17(2)25(30)20(5)26(31)19(4)22(28)15-24(29)32-23/h7,9,11,14,16-17,19-20,22-23,25,28,30H,8,10,12-13,15H2,1-6H3/b11-9-,18-14+,21-16-,27-7+/t17-,19-,20+,22-,23-,25-/m0/s1
InChIKeyFHXXYYQASWEDKE-FAJZQWPVSA-N
MW479.68 g/mol
LogP4.86
Rot. Bonds4

About (4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 142083742) has the molecular formula C26H41NO5S and a molecular weight of 479.68 g/mol. Its IUPAC name is (4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID142083742
Molecular FormulaC26H41NO5S
Molecular Weight479.68 g/mol
Exact Mass479.27
IUPAC Name(4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione
SMILESC/C=N/C(=C\SC)/C=C(\C)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H41NO5S/c1-7-27-21(16-33-6)14-18(3)23-13-11-9-8-10-12-17(2)25(30)20(5)26(31)19(4)22(28)15-24(29)32-23/h7,9,11,14,16-17,19-20,22-23,25,28,30H,8,10,12-13,15H2,1-6H3/b11-9-,18-14+,21-16-,27-7+/t17-,19-,20+,22-,23-,25-/m0/s1
InChIKeyFHXXYYQASWEDKE-FAJZQWPVSA-N
XLogP4.86
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.68
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione with MolForge

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Related Compounds

(4S,5S,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 21458166
(4S,5R,7R,8R,9R,13Z,16R)-4,8-dihydroxy-5,7,9-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 21458181
4,8-dihydroxy-5,7,9,11-tetramethyl-18-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 74026072
(4R,7S,8R,9R,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10600701
(4S,7R,8S,9S,13Z,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10814495
(4S,7S,8R,9S,13E,16R)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10766994
(8S,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59107826
(4S,8R,10Z,15S,16S,17S)-4,16-dihydroxy-15,17-dimethyl-8-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7-oxaspiro[2.15]octadec-10-ene-6,18-dione
CID 21456818
(4S,7S,8R,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10813882
(4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9-tetramethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10505737
(4R,7S,8R,9R,11Z,13E,16R)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 22298383
(4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
CID 10907436

Frequently Asked Questions

What is the IUPAC name of (4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 142083742) is (4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione is C/C=N/C(=C\SC)/C=C(\C)[C@@H]1C/C=C\CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is FHXXYYQASWEDKE-FAJZQWPVSA-N. The full InChI is InChI=1S/C26H41NO5S/c1-7-27-21(16-33-6)14-18(3)23-13-11-9-8-10-12-17(2)25(30)20(5)26(31)19(4)22(28)15-24(29)32-23/h7,9,11,14,16-17,19-20,22-23,25,28,30H,8,10,12-13,15H2,1-6H3/b11-9-,18-14+,21-16-,27-7+/t17-,19-,20+,22-,23-,25-/m0/s1.
What are the key properties of (4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 479.68 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7R,8S,9S,13Z,16S)-16-[(2E,4Z)-4-(ethylideneamino)-5-methylsulfanylpenta-2,4-dien-2-yl]-4,8-dihydroxy-5,7,9-trimethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 142083742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).