(3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid

C46H78O9Si — CID 154706921

IUPAC(3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid
SMILESC/C=C(\C)C[C@H](C)[C@H](O)C[C@H]1O[C@@]2(CC(OC)[C@@H]1C)OC([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)/C=C\C=C\C=C/C=C/C=C\[C@H](CC(=O)O)OC)C(C)CC2O
InChIInChI=1S/C46H78O9Si/c1-13-32(5)27-34(7)39(47)30-40-36(9)41(52-12)31-46(53-40)42(48)28-35(8)44(54-46)37(10)45(55-56(14-2,15-3)16-4)33(6)25-23-21-19-17-18-20-22-24-26-38(51-11)29-43(49)50/h13,17-26,33-42,44-45,47-48H,14-16,27-31H2,1-12H3,(H,49,50)/b18-17-,21-19+,22-20+,25-23-,26-24-,32-13+/t33-,34-,35?,36+,37+,38+,39+,40+,41?,42?,44?,45-,46-/m0/s1
InChIKeyVPHGJMNTNYEXNJ-ZPVPOBSXSA-N
MW803.21 g/mol
LogP9.59
Rot. Bonds23

About (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid

(3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid (PubChem CID 154706921) has the molecular formula C46H78O9Si and a molecular weight of 803.21 g/mol. Its IUPAC name is (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid.

Molecular Properties

Compound Name(3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid
PubChem CID154706921
Molecular FormulaC46H78O9Si
Molecular Weight803.21 g/mol
Exact Mass802.54
IUPAC Name(3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid
SMILESC/C=C(\C)C[C@H](C)[C@H](O)C[C@H]1O[C@@]2(CC(OC)[C@@H]1C)OC([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)/C=C\C=C\C=C/C=C/C=C\[C@H](CC(=O)O)OC)C(C)CC2O
InChIInChI=1S/C46H78O9Si/c1-13-32(5)27-34(7)39(47)30-40-36(9)41(52-12)31-46(53-40)42(48)28-35(8)44(54-46)37(10)45(55-56(14-2,15-3)16-4)33(6)25-23-21-19-17-18-20-22-24-26-38(51-11)29-43(49)50/h13,17-26,33-42,44-45,47-48H,14-16,27-31H2,1-12H3,(H,49,50)/b18-17-,21-19+,22-20+,25-23-,26-24-,32-13+/t33-,34-,35?,36+,37+,38+,39+,40+,41?,42?,44?,45-,46-/m0/s1
InChIKeyVPHGJMNTNYEXNJ-ZPVPOBSXSA-N
XLogP9.59
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.21
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid?
The IUPAC name of (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid (CID 154706921) is (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid.
What is the SMILES notation for (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid?
The canonical SMILES for (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid is C/C=C(\C)C[C@H](C)[C@H](O)C[C@H]1O[C@@]2(CC(OC)[C@@H]1C)OC([C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)/C=C\C=C\C=C/C=C/C=C\[C@H](CC(=O)O)OC)C(C)CC2O.
What is the InChIKey of (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid?
The InChIKey is VPHGJMNTNYEXNJ-ZPVPOBSXSA-N. The full InChI is InChI=1S/C46H78O9Si/c1-13-32(5)27-34(7)39(47)30-40-36(9)41(52-12)31-46(53-40)42(48)28-35(8)44(54-46)37(10)45(55-56(14-2,15-3)16-4)33(6)25-23-21-19-17-18-20-22-24-26-38(51-11)29-43(49)50/h13,17-26,33-42,44-45,47-48H,14-16,27-31H2,1-12H3,(H,49,50)/b18-17-,21-19+,22-20+,25-23-,26-24-,32-13+/t33-,34-,35?,36+,37+,38+,39+,40+,41?,42?,44?,45-,46-/m0/s1.
What are the key properties of (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid?
(3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid has a molecular weight of 803.21 g/mol, XLogP of 9.59, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4Z,6E,8Z,10E,12Z,14S,15S,16R)-16-[(6S,8R,9S)-5-hydroxy-8-[(E,2R,3S)-2-hydroxy-3,5-dimethylhept-5-enyl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-3-methoxy-14-methyl-15-triethylsilyloxyheptadeca-4,6,8,10,12-pentaenoic acid is sourced from PubChem (CID 154706921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).