(1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol

C68H138O10Si4 — CID 10920317

IUPAC(1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol
SMILESC=CC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C(OC)OC)OC)[C@@H](C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](O)/C(C)=C/[C@@H]1CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C68H138O10Si4/c1-34-35-57(39-51(14)38-52(15)40-62(71-26)65(78-80(32,33)68(22,23)24)63(72-27)42-54(17)66(73-28)74-29)60(75-79(30,31)67(19,20)21)44-59(77-82(48(8)9,49(10)11)50(12)13)55(18)64(69)53(16)41-56-36-37-58(61(43-56)70-25)76-81(45(2)3,46(4)5)47(6)7/h34,39,41,45-50,52,54-66,69H,1,35-38,40,42-44H2,2-33H3/b51-39+,53-41+/t52-,54+,55+,56-,57+,58+,59-,60+,61+,62-,63-,64+,65+/m0/s1
InChIKeyISDQUNHPAGXVBK-OXBMDJBHSA-N
MW1228.19 g/mol
LogP19.27
Rot. Bonds38

About (1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol

(1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol (PubChem CID 10920317) has the molecular formula C68H138O10Si4 and a molecular weight of 1228.19 g/mol. Its IUPAC name is (1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol.

Molecular Properties

Compound Name(1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol
PubChem CID10920317
Molecular FormulaC68H138O10Si4
Molecular Weight1228.19 g/mol
Exact Mass1226.94
IUPAC Name(1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol
SMILESC=CC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C(OC)OC)OC)[C@@H](C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](O)/C(C)=C/[C@@H]1CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C68H138O10Si4/c1-34-35-57(39-51(14)38-52(15)40-62(71-26)65(78-80(32,33)68(22,23)24)63(72-27)42-54(17)66(73-28)74-29)60(75-79(30,31)67(19,20)21)44-59(77-82(48(8)9,49(10)11)50(12)13)55(18)64(69)53(16)41-56-36-37-58(61(43-56)70-25)76-81(45(2)3,46(4)5)47(6)7/h34,39,41,45-50,52,54-66,69H,1,35-38,40,42-44H2,2-33H3/b51-39+,53-41+/t52-,54+,55+,56-,57+,58+,59-,60+,61+,62-,63-,64+,65+/m0/s1
InChIKeyISDQUNHPAGXVBK-OXBMDJBHSA-N
XLogP19.27
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.19
LogP ≤ 519.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol?
The IUPAC name of (1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol (CID 10920317) is (1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol.
What is the SMILES notation for (1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol?
The canonical SMILES for (1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol is C=CC[C@H](/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)C(OC)OC)OC)[C@@H](C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](O)/C(C)=C/[C@@H]1CC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC)C1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol?
The InChIKey is ISDQUNHPAGXVBK-OXBMDJBHSA-N. The full InChI is InChI=1S/C68H138O10Si4/c1-34-35-57(39-51(14)38-52(15)40-62(71-26)65(78-80(32,33)68(22,23)24)63(72-27)42-54(17)66(73-28)74-29)60(75-79(30,31)67(19,20)21)44-59(77-82(48(8)9,49(10)11)50(12)13)55(18)64(69)53(16)41-56-36-37-58(61(43-56)70-25)76-81(45(2)3,46(4)5)47(6)7/h34,39,41,45-50,52,54-66,69H,1,35-38,40,42-44H2,2-33H3/b51-39+,53-41+/t52-,54+,55+,56-,57+,58+,59-,60+,61+,62-,63-,64+,65+/m0/s1.
What are the key properties of (1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol?
(1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol has a molecular weight of 1228.19 g/mol, XLogP of 19.27, 38 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,4S,5S,7R,8R,9E,12S,14S,15R,16S,18R)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-14,16,19,19-tetramethoxy-1-[(1R,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,10,12,18-pentamethyl-8-prop-2-enyl-5-tri(propan-2-yl)silyloxynonadeca-1,9-dien-3-ol is sourced from PubChem (CID 10920317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).