(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one

C72H104O14Si2 — CID 134859342

About (1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one

(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one (PubChem CID 134859342) has the molecular formula C72H104O14Si2 and a molecular weight of 1249.78 g/mol. Its IUPAC name is (1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one.

Molecular Properties

• Compound Name: (1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
• PubChem CID: 134859342
• Molecular Formula: C72H104O14Si2
• Molecular Weight: 1249.78 g/mol
• Exact Mass: 1248.70
• IUPAC Name: (1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one
• SMILES: C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C/C=C\[C@H]4O[C@H]3C[C@H]2O1
• InChI: InChI=1S/C72H104O14Si2/c1-43(42-74-88(67(7,8)9,47-24-19-17-20-25-47)48-26-21-18-22-27-48)32-46-35-61(85-87(15,16)66(4,5)6)72(14)60(75-46)37-53-54(82-72)36-52-49(76-53)28-23-30-68(10)62(79-52)41-71(13)59(83-68)39-58-69(11,86-71)31-29-50-64(81-58)44(2)33-51-56(77-50)40-70(12)57(78-51)38-55-65(84-70)45(3)34-63(73)80-55/h17-28,34,44,46,49-62,64-65H,1,29-33,35-42H2,2-16H3/b28-23-/t44-,46-,49-,50+,51+,52+,53+,54-,55+,56-,57-,58+,59-,60-,61+,62-,64-,65-,68+,69-,70+,71+,72-/m1/s1
• InChIKey: DSOGDYBIDUJZIR-GMTRRJKASA-N
• XLogP: 11.88
• TPSA: 137.06 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.78
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one?

The IUPAC name of (1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one (CID 134859342) is (1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one.

What is the SMILES notation for (1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one?

The canonical SMILES for (1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one is C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@@]5(C)C/C=C\[C@H]4O[C@H]3C[C@H]2O1.

What is the InChIKey of (1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one?

The InChIKey is DSOGDYBIDUJZIR-GMTRRJKASA-N. The full InChI is InChI=1S/C72H104O14Si2/c1-43(42-74-88(67(7,8)9,47-24-19-17-20-25-47)48-26-21-18-22-27-48)32-46-35-61(85-87(15,16)66(4,5)6)72(14)60(75-46)37-53-54(82-72)36-52-49(76-53)28-23-30-68(10)62(79-52)41-71(13)59(83-68)39-58-69(11,86-71)31-29-50-64(81-58)44(2)33-51-56(77-50)40-70(12)57(78-51)38-55-65(84-70)45(3)34-63(73)80-55/h17-28,34,44,46,49-62,64-65H,1,29-33,35-42H2,2-16H3/b28-23-/t44-,46-,49-,50+,51+,52+,53+,54-,55+,56-,57-,58+,59-,60-,61+,62-,64-,65-,68+,69-,70+,71+,72-/m1/s1.

What are the key properties of (1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one?

(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one has a molecular weight of 1249.78 g/mol, XLogP of 11.88, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-12-[tert-butyl(dimethyl)silyl]oxy-14-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enyl]-1,3,11,24,31,41,44-heptamethyl-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-39-one is sourced from PubChem (CID 134859342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).