(6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione

C71H134O13Si5 — CID 173790397

IUPAC(6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione
SMILESCC1CC2CCC3C(=C)CC(O3)CCC(=O)/C=C/C(CC(C(C4[C@H](CCC(O4)CC(=O)CC5[C@H](C(OC5CC(C1=C)O2)CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C71H134O13Si5/c1-47-39-53-35-37-58-48(2)40-52(77-58)33-31-50(72)32-34-55(81-86(23,24)68(7,8)9)43-63(83-88(27,28)70(13,14)15)66(84-89(29,30)71(16,17)18)65-59(74-19)38-36-54(79-65)41-51(73)42-57-61(45-60(78-53)49(47)3)80-62(64(57)75-20)44-56(82-87(25,26)69(10,11)12)46-76-85(21,22)67(4,5)6/h32,34,47,52-66H,2-3,31,33,35-46H2,1,4-30H3/b34-32+/t47?,52?,53?,54?,55?,56?,57?,58?,59-,60?,61?,62?,63?,64+,65?,66?/m0/s1
InChIKeyJTEADNBWBMHWHV-RDAVGEHOSA-N
MW1336.20 g/mol
LogP—
Rot. Bonds20

About (6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione

(6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione (PubChem CID 173790397) has the molecular formula C71H134O13Si5 and a molecular weight of 1336.20 g/mol. Its IUPAC name is (6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione.

Molecular Properties

Compound Name(6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione
PubChem CID173790397
Molecular FormulaC71H134O13Si5
Molecular Weight1336.20 g/mol
Exact Mass1334.87
IUPAC Name(6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione
SMILESCC1CC2CCC3C(=C)CC(O3)CCC(=O)/C=C/C(CC(C(C4[C@H](CCC(O4)CC(=O)CC5[C@H](C(OC5CC(C1=C)O2)CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C71H134O13Si5/c1-47-39-53-35-37-58-48(2)40-52(77-58)33-31-50(72)32-34-55(81-86(23,24)68(7,8)9)43-63(83-88(27,28)70(13,14)15)66(84-89(29,30)71(16,17)18)65-59(74-19)38-36-54(79-65)41-51(73)42-57-61(45-60(78-53)49(47)3)80-62(64(57)75-20)44-56(82-87(25,26)69(10,11)12)46-76-85(21,22)67(4,5)6/h32,34,47,52-66H,2-3,31,33,35-46H2,1,4-30H3/b34-32+/t47?,52?,53?,54?,55?,56?,57?,58?,59-,60?,61?,62?,63?,64+,65?,66?/m0/s1
InChIKeyJTEADNBWBMHWHV-RDAVGEHOSA-N
XLogP—
TPSA136.00 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms89
Complexity2370

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.20
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 (6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione?
The IUPAC name of (6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione (CID 173790397) is (6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione.
What is the SMILES notation for (6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione?
The canonical SMILES for (6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione is CC1CC2CCC3C(=C)CC(O3)CCC(=O)/C=C/C(CC(C(C4[C@H](CCC(O4)CC(=O)CC5[C@H](C(OC5CC(C1=C)O2)CC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione?
The InChIKey is JTEADNBWBMHWHV-RDAVGEHOSA-N. The full InChI is InChI=1S/C71H134O13Si5/c1-47-39-53-35-37-58-48(2)40-52(77-58)33-31-50(72)32-34-55(81-86(23,24)68(7,8)9)43-63(83-88(27,28)70(13,14)15)66(84-89(29,30)71(16,17)18)65-59(74-19)38-36-54(79-65)41-51(73)42-57-61(45-60(78-53)49(47)3)80-62(64(57)75-20)44-56(82-87(25,26)69(10,11)12)46-76-85(21,22)67(4,5)6/h32,34,47,52-66H,2-3,31,33,35-46H2,1,4-30H3/b34-32+/t47?,52?,53?,54?,55?,56?,57?,58?,59-,60?,61?,62?,63?,64+,65?,66?/m0/s1.
What are the key properties of (6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione?
(6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione has a molecular weight of 1336.20 g/mol, XLogP of not available, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,14S,20E)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,14-dimethoxy-33-methyl-27,34-dimethylidene-4,35,36,37-tetraoxapentacyclo[29.3.1.111,15.125,28.03,7]heptatriacont-20-ene-9,22-dione is sourced from PubChem (CID 173790397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).