[(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate

C32H51IO6 — CID 134864395

IUPAC[(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate
SMILESC=C/C=C\[C@H](C)[C@H](OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)CC=O)[C@@H](C)[C@H](O)CC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C\I
InChIInChI=1S/C32H51IO6/c1-8-9-12-25(5)32(39-30(37)14-11-10-13-23(3)28(35)18-20-34)27(7)29(36)16-15-22(2)21-26(6)31(38)24(4)17-19-33/h8-14,17,19-20,22-29,31-32,35-36,38H,1,15-16,18,21H2,2-7H3/b12-9-,13-10+,14-11-,19-17-/t22-,23+,24-,25-,26-,27-,28-,29+,31-,32-/m0/s1
InChIKeyZWZCZSZJITVGCA-HDUVYDISSA-N
MW658.66 g/mol
LogP6.36
Rot. Bonds20

About [(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate

[(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate (PubChem CID 134864395) has the molecular formula C32H51IO6 and a molecular weight of 658.66 g/mol. Its IUPAC name is [(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate.

Molecular Properties

Compound Name[(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate
PubChem CID134864395
Molecular FormulaC32H51IO6
Molecular Weight658.66 g/mol
Exact Mass658.27
IUPAC Name[(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate
SMILESC=C/C=C\[C@H](C)[C@H](OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)CC=O)[C@@H](C)[C@H](O)CC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C\I
InChIInChI=1S/C32H51IO6/c1-8-9-12-25(5)32(39-30(37)14-11-10-13-23(3)28(35)18-20-34)27(7)29(36)16-15-22(2)21-26(6)31(38)24(4)17-19-33/h8-14,17,19-20,22-29,31-32,35-36,38H,1,15-16,18,21H2,2-7H3/b12-9-,13-10+,14-11-,19-17-/t22-,23+,24-,25-,26-,27-,28-,29+,31-,32-/m0/s1
InChIKeyZWZCZSZJITVGCA-HDUVYDISSA-N
XLogP6.36
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate with MolForge

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Related Compounds

Dictyostatin
CID 11353099
16-Desmethyldictyostatin
CID 11295339
(3Z,5E,8R,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-13,15,17,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44593440
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 16732547
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 16739315
10,11-Dihydrodictyostatin
CID 24854647
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431124
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431125
(+)-efomycine M
CID 11061588
(3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione
CID 90657140
(3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione
CID 90658349
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R)-8,10,14-trihydroxy-20-[(2R,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-7,13,15,17-tetramethyl-1-oxacycloicosa-3,5,11-trien-2-one
CID 16732548

Frequently Asked Questions

What is the IUPAC name of [(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate?
The IUPAC name of [(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate (CID 134864395) is [(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate.
What is the SMILES notation for [(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate?
The canonical SMILES for [(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate is C=C/C=C\[C@H](C)[C@H](OC(=O)/C=C\C=C\[C@@H](C)[C@@H](O)CC=O)[C@@H](C)[C@H](O)CC[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C\I.
What is the InChIKey of [(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate?
The InChIKey is ZWZCZSZJITVGCA-HDUVYDISSA-N. The full InChI is InChI=1S/C32H51IO6/c1-8-9-12-25(5)32(39-30(37)14-11-10-13-23(3)28(35)18-20-34)27(7)29(36)16-15-22(2)21-26(6)31(38)24(4)17-19-33/h8-14,17,19-20,22-29,31-32,35-36,38H,1,15-16,18,21H2,2-7H3/b12-9-,13-10+,14-11-,19-17-/t22-,23+,24-,25-,26-,27-,28-,29+,31-,32-/m0/s1.
What are the key properties of [(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate?
[(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate has a molecular weight of 658.66 g/mol, XLogP of 6.36, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5S,6S,7S,8R,11S,13S,14R,15S,16Z)-8,14-dihydroxy-17-iodo-5,7,11,13,15-pentamethylheptadeca-1,3,16-trien-6-yl] (2Z,4E,6R,7S)-7-hydroxy-6-methyl-9-oxonona-2,4-dienoate is sourced from PubChem (CID 134864395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).