(1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one

C36H56O6 — CID 25108201

IUPAC(1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H]2C[C@@H](/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O)[C@@H]1C)OC(C)(C)O2
InChIInChI=1S/C36H56O6/c1-11-12-15-26(5)35-29(8)34(39)28(7)21-23(2)20-27(6)33(38)25(4)18-19-30-22-31(42-36(9,10)41-30)24(3)16-13-14-17-32(37)40-35/h11-20,24-31,33-35,38-39H,1,21-22H2,2-10H3/b15-12-,16-13+,17-14-,19-18-,23-20-/t24-,25+,26+,27+,28+,29+,30-,31+,33+,34-,35+/m1/s1
InChIKeyIHRCRSWUNCVJME-YTFYYWCGSA-N
MW584.84 g/mol
LogP7.11
Rot. Bonds3

About (1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one

(1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one (PubChem CID 25108201) has the molecular formula C36H56O6 and a molecular weight of 584.84 g/mol. Its IUPAC name is (1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one.

Molecular Properties

Compound Name(1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
PubChem CID25108201
Molecular FormulaC36H56O6
Molecular Weight584.84 g/mol
Exact Mass584.41
IUPAC Name(1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one
SMILESC=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H]2C[C@@H](/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O)[C@@H]1C)OC(C)(C)O2
InChIInChI=1S/C36H56O6/c1-11-12-15-26(5)35-29(8)34(39)28(7)21-23(2)20-27(6)33(38)25(4)18-19-30-22-31(42-36(9,10)41-30)24(3)16-13-14-17-32(37)40-35/h11-20,24-31,33-35,38-39H,1,21-22H2,2-10H3/b15-12-,16-13+,17-14-,19-18-,23-20-/t24-,25+,26+,27+,28+,29+,30-,31+,33+,34-,35+/m1/s1
InChIKeyIHRCRSWUNCVJME-YTFYYWCGSA-N
XLogP7.11
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one with MolForge

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Related Compounds

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CID 9796728
Isoswinholide A
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Lasonolide D
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Maclafungin
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Flavofungin
CID 6441204
(3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4S,5R,6S)-2,4-dimethoxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 164620625
(3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2S,4S,5R,6S)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 164622693
Hurghadolide A
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one?
The IUPAC name of (1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one (CID 25108201) is (1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one.
What is the SMILES notation for (1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one?
The canonical SMILES for (1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one is C=C/C=C\[C@H](C)[C@@H]1OC(=O)/C=C\C=C\[C@@H](C)[C@@H]2C[C@@H](/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(/C)C[C@H](C)[C@@H](O)[C@@H]1C)OC(C)(C)O2.
What is the InChIKey of (1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one?
The InChIKey is IHRCRSWUNCVJME-YTFYYWCGSA-N. The full InChI is InChI=1S/C36H56O6/c1-11-12-15-26(5)35-29(8)34(39)28(7)21-23(2)20-27(6)33(38)25(4)18-19-30-22-31(42-36(9,10)41-30)24(3)16-13-14-17-32(37)40-35/h11-20,24-31,33-35,38-39H,1,21-22H2,2-10H3/b15-12-,16-13+,17-14-,19-18-,23-20-/t24-,25+,26+,27+,28+,29+,30-,31+,33+,34-,35+/m1/s1.
What are the key properties of (1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one?
(1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one has a molecular weight of 584.84 g/mol, XLogP of 7.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3E,5Z,9S,10S,11R,12S,14Z,16S,17S,18S,19Z,21S)-9-[(2S,3Z)-hexa-3,5-dien-2-yl]-11,17-dihydroxy-2,10,12,14,16,18,23,23-octamethyl-8,22,24-trioxabicyclo[19.3.1]pentacosa-3,5,14,19-tetraen-7-one is sourced from PubChem (CID 25108201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).