(2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol

C40H70O4Si — CID 24740598

IUPAC(2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol
SMILESC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C40H70O4Si/c1-16-29(4)26-34(9)39(44-45(14,15)40(11,12)13)35(10)38(41)33(8)27-31(6)20-17-19-30(5)25-32(7)23-24-36-21-18-22-37(43-36)42-28(2)3/h16-18,20,22-25,27-28,30,33-39,41H,19,21,26H2,1-15H3/b20-17+,24-23+,29-16+,31-27+,32-25-/t30-,33-,34+,35-,36-,37-,38+,39-/m1/s1
InChIKeyTYHYUPUPIBCBMP-FRQPJJTFSA-N
MW643.08 g/mol
LogP11.13
Rot. Bonds17

About (2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol

(2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol (PubChem CID 24740598) has the molecular formula C40H70O4Si and a molecular weight of 643.08 g/mol. Its IUPAC name is (2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol.

Molecular Properties

Compound Name(2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol
PubChem CID24740598
Molecular FormulaC40H70O4Si
Molecular Weight643.08 g/mol
Exact Mass642.50
IUPAC Name(2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol
SMILESC/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]1CC=C[C@H](OC(C)C)O1
InChIInChI=1S/C40H70O4Si/c1-16-29(4)26-34(9)39(44-45(14,15)40(11,12)13)35(10)38(41)33(8)27-31(6)20-17-19-30(5)25-32(7)23-24-36-21-18-22-37(43-36)42-28(2)3/h16-18,20,22-25,27-28,30,33-39,41H,19,21,26H2,1-15H3/b20-17+,24-23+,29-16+,31-27+,32-25-/t30-,33-,34+,35-,36-,37-,38+,39-/m1/s1
InChIKeyTYHYUPUPIBCBMP-FRQPJJTFSA-N
XLogP11.13
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.08
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol with MolForge

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Launch Full Analysis

Related Compounds

(5E)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-[5-(oxan-2-yloxy)pentylidene]-2,4,6,6a-tetrahydro-1H-pentalen-2-ol
CID 11071552
(Z,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(1S,4S,6R)-6-(methoxymethoxy)-4-(methoxymethyl)cyclohex-2-en-1-yl]but-2-en-1-ol
CID 12158800
(3R,4R,5S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methyl-1-trimethylsilylnon-1-yn-5-ol
CID 16220681
(Z,5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6,8-dimethyl-12-(oxan-2-yloxy)dodec-10-en-2-yn-5-ol
CID 24756154
[(1R,2S,3S,4R,5E,7E,10R,11Z,13E)-1-[(2S)-butan-2-yl]-12-ethyl-2,4,6,10-tetramethyl-14-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]-3-trimethylsilyloxytetradeca-5,7,11,13-tetraenoxy]-tert-butyl-dimethylsilane
CID 25107595
(E,2S,3S)-6-[(2R,3S,6S,8R,10S)-2-[(2S)-butan-2-yl]-10-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2,4-dimethyl-3-(2-trimethylsilylethoxymethoxy)hex-4-en-1-ol
CID 134931436
(2S,3S)-2-[(2S,5S,6R,7S,8Z,10Z,12E)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyltetradeca-8,10,12-trien-2-yl]-3-methyl-3,6-dihydro-2H-pyran-6-ol
CID 134939960
(3S,6R)-6-[(1E,3S,6R,7E)-6-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyldeca-1,7,9-trienyl]-3-methyloxan-2-ol
CID 134949905
(2R,3R,4S,5S,6S,7R,10E,12R,13R,14E,16R)-2-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-4,6,12,14,16-pentamethyl-3,5,13-tris(triethylsilyloxy)nonadeca-10,14-dien-7-ol
CID 134953249
(2S,5S,7R,8Z,10Z,12E)-5-(1-ethoxyethoxy)-2-[(3S,6R)-6-methoxy-3-methyl-3,6-dihydro-2H-pyran-2-yl]tetradeca-8,10,12-trien-7-ol
CID 134982262
(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(Z,2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methylhept-5-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol
CID 139252527
(3Z,5S,6S,7R,8R,9S,11Z,13S,14S,15S,16Z)-8,14-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[(4S,6S)-6-[(E,2R)-4-iodobut-3-en-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5,7,9,11,13,15-hexamethylheptadeca-1,3,11,16-tetraen-6-ol
CID 139252529

Frequently Asked Questions

What is the IUPAC name of (2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol?
The IUPAC name of (2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol (CID 24740598) is (2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol.
What is the SMILES notation for (2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol?
The canonical SMILES for (2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol is C/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(C)\C=C\[C@H]1CC=C[C@H](OC(C)C)O1.
What is the InChIKey of (2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol?
The InChIKey is TYHYUPUPIBCBMP-FRQPJJTFSA-N. The full InChI is InChI=1S/C40H70O4Si/c1-16-29(4)26-34(9)39(44-45(14,15)40(11,12)13)35(10)38(41)33(8)27-31(6)20-17-19-30(5)25-32(7)23-24-36-21-18-22-37(43-36)42-28(2)3/h16-18,20,22-25,27-28,30,33-39,41H,19,21,26H2,1-15H3/b20-17+,24-23+,29-16+,31-27+,32-25-/t30-,33-,34+,35-,36-,37-,38+,39-/m1/s1.
What are the key properties of (2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol?
(2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol has a molecular weight of 643.08 g/mol, XLogP of 11.13, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,6R,7R,8S,9R,10E,12E,15R,16Z,18E)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9,11,15,17-heptamethyl-19-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]nonadeca-2,10,12,16,18-pentaen-8-ol is sourced from PubChem (CID 24740598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).