(3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione

C70H130O13Si5 — CID 91124616

IUPAC(3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione
SMILESC=C1C[C@@H]2CCC(=O)CC=C(O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)C[C@@H]5[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]5CC5O[C@@H](CCC1O2)C[C@@H](C)C5=C)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C70H130O13Si5/c1-45-38-51-33-36-55-46(2)39-50(75-55)32-30-48(71)31-35-57(81-86(24,25)68(10,11)12)63-65(83-88(28,29)70(16,17)18)64(82-87(26,27)69(13,14)15)62-56(79-63)37-34-52(77-62)40-49(72)41-54-59(43-58(76-51)47(45)3)78-60(61(54)73-19)42-53(80-85(22,23)67(7,8)9)44-74-84(20,21)66(4,5)6/h35,45,50-56,58-65H,2-3,30-34,36-44H2,1,4-29H3/t45-,50+,51+,52?,53+,54+,55?,56+,58?,59+,60-,61-,62+,63+,64+,65-/m1/s1
InChIKeyFXPZHPAHGFMVJK-PHJIXKOOSA-N
MW1320.23 g/mol
LogP17.52
Rot. Bonds14

About (3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione

(3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione (PubChem CID 91124616) has the molecular formula C70H130O13Si5 and a molecular weight of 1320.23 g/mol. Its IUPAC name is (3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione.

Molecular Properties

Compound Name(3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione
PubChem CID91124616
Molecular FormulaC70H130O13Si5
Molecular Weight1320.23 g/mol
Exact Mass1318.84
IUPAC Name(3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione
SMILESC=C1C[C@@H]2CCC(=O)CC=C(O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)C[C@@H]5[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]5CC5O[C@@H](CCC1O2)C[C@@H](C)C5=C)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C70H130O13Si5/c1-45-38-51-33-36-55-46(2)39-50(75-55)32-30-48(71)31-35-57(81-86(24,25)68(10,11)12)63-65(83-88(28,29)70(16,17)18)64(82-87(26,27)69(13,14)15)62-56(79-63)37-34-52(77-62)40-49(72)41-54-59(43-58(76-51)47(45)3)78-60(61(54)73-19)42-53(80-85(22,23)67(7,8)9)44-74-84(20,21)66(4,5)6/h35,45,50-56,58-65H,2-3,30-34,36-44H2,1,4-29H3/t45-,50+,51+,52?,53+,54+,55?,56+,58?,59+,60-,61-,62+,63+,64+,65-/m1/s1
InChIKeyFXPZHPAHGFMVJK-PHJIXKOOSA-N
XLogP17.52
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.23
LogP ≤ 517.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione?
The IUPAC name of (3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione (CID 91124616) is (3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione.
What is the SMILES notation for (3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione?
The canonical SMILES for (3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione is C=C1C[C@@H]2CCC(=O)CC=C(O[Si](C)(C)C(C)(C)C)[C@@H]3O[C@H]4CCC(CC(=O)C[C@@H]5[C@@H](OC)[C@@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]5CC5O[C@@H](CCC1O2)C[C@@H](C)C5=C)O[C@@H]4[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione?
The InChIKey is FXPZHPAHGFMVJK-PHJIXKOOSA-N. The full InChI is InChI=1S/C70H130O13Si5/c1-45-38-51-33-36-55-46(2)39-50(75-55)32-30-48(71)31-35-57(81-86(24,25)68(10,11)12)63-65(83-88(28,29)70(16,17)18)64(82-87(26,27)69(13,14)15)62-56(79-63)37-34-52(77-62)40-49(72)41-54-59(43-58(76-51)47(45)3)78-60(61(54)73-19)42-53(80-85(22,23)67(7,8)9)44-74-84(20,21)66(4,5)6/h35,45,50-56,58-65H,2-3,30-34,36-44H2,1,4-29H3/t45-,50+,51+,52?,53+,54+,55?,56+,58?,59+,60-,61-,62+,63+,64+,65-/m1/s1.
What are the key properties of (3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione?
(3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione has a molecular weight of 1320.23 g/mol, XLogP of 17.52, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,7S,14S,15S,16S,17R,18R,25S,31S,33R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-19-ene-9,22-dione is sourced from PubChem (CID 91124616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).