(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

C49H100O6Si3 — CID 134953249

IUPAC(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
SMILESCCC[C@@H](C)/C=C(\C)[C@H](O[Si](CC)(CC)CC)[C@H](C)/C=C/CC[C@@H](O)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@H]1O[C@H](OC)CC[C@@H]1C
InChIInChI=1S/C49H100O6Si3/c1-19-31-37(11)36-40(14)46(53-56(20-2,21-3)22-4)38(12)32-29-30-33-44(50)41(15)48(54-57(23-5,24-6)25-7)43(17)49(55-58(26-8,27-9)28-10)42(16)47-39(13)34-35-45(51-18)52-47/h29,32,36-39,41-50H,19-28,30-31,33-35H2,1-18H3/b32-29+,40-36+/t37-,38-,39+,41+,42-,43+,44-,45+,46-,47+,48+,49-/m1/s1
InChIKeyZUQYWFDZSVGJBS-DEHRBHEESA-N
MW869.59 g/mol
LogP14.57
Rot. Bonds31

About (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

(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 (PubChem CID 134953249) has the molecular formula C49H100O6Si3 and a molecular weight of 869.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134953249
Molecular FormulaC49H100O6Si3
Molecular Weight869.59 g/mol
Exact Mass868.68
IUPAC Name(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
SMILESCCC[C@@H](C)/C=C(\C)[C@H](O[Si](CC)(CC)CC)[C@H](C)/C=C/CC[C@@H](O)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@H]1O[C@H](OC)CC[C@@H]1C
InChIInChI=1S/C49H100O6Si3/c1-19-31-37(11)36-40(14)46(53-56(20-2,21-3)22-4)38(12)32-29-30-33-44(50)41(15)48(54-57(23-5,24-6)25-7)43(17)49(55-58(26-8,27-9)28-10)42(16)47-39(13)34-35-45(51-18)52-47/h29,32,36-39,41-50H,19-28,30-31,33-35H2,1-18H3/b32-29+,40-36+/t37-,38-,39+,41+,42-,43+,44-,45+,46-,47+,48+,49-/m1/s1
InChIKeyZUQYWFDZSVGJBS-DEHRBHEESA-N
XLogP14.57
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.59
LogP ≤ 514.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H](C)/C=C(\C)[C@H](O[Si](CC)(CC)CC)[C@H](C)/C=C/CC[C@@H](O)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)[C@H]1O[C@H](OC)CC[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is ZUQYWFDZSVGJBS-DEHRBHEESA-N. The full InChI is InChI=1S/C49H100O6Si3/c1-19-31-37(11)36-40(14)46(53-56(20-2,21-3)22-4)38(12)32-29-30-33-44(50)41(15)48(54-57(23-5,24-6)25-7)43(17)49(55-58(26-8,27-9)28-10)42(16)47-39(13)34-35-45(51-18)52-47/h29,32,36-39,41-50H,19-28,30-31,33-35H2,1-18H3/b32-29+,40-36+/t37-,38-,39+,41+,42-,43+,44-,45+,46-,47+,48+,49-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 869.59 g/mol, XLogP of 14.57, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134953249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).