(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one

C51H79O16PSi — CID 42604067

IUPAC(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
SMILESC=C1C[C@H]2CC[C@]34C[C@H]5O[C@@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3[C@@H](C)[C@@H]4O[C@@H](CC(=O)CP(=O)(OC)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4O[C@H]3C[C@H]3O[C@H](CC[C@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C51H79O16PSi/c1-26-18-31-12-14-34-27(2)19-33(57-34)16-17-51-24-41-46(65-51)47-48(63-41)49(66-51)45-35(61-47)15-13-32(59-45)21-42(53)64-44-29(4)43-40(60-39(44)22-36(58-31)28(26)3)23-38(67-69(10,11)50(5,6)7)37(62-43)20-30(52)25-68(54,55-8)56-9/h26,29,31-41,43-49H,2-3,12-25H2,1,4-11H3/t26-,29+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40-,41-,43+,44-,45+,46+,47+,48+,49+,51-/m1/s1
InChIKeyPRCPSXHZGOHZHU-MSYOFBFRSA-N
MW1007.24 g/mol
LogP7.68
Rot. Bonds8

About (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one

(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one (PubChem CID 42604067) has the molecular formula C51H79O16PSi and a molecular weight of 1007.24 g/mol. Its IUPAC name is (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one.

Molecular Properties

Compound Name(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
PubChem CID42604067
Molecular FormulaC51H79O16PSi
Molecular Weight1007.24 g/mol
Exact Mass1006.49
IUPAC Name(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
SMILESC=C1C[C@H]2CC[C@]34C[C@H]5O[C@@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3[C@@H](C)[C@@H]4O[C@@H](CC(=O)CP(=O)(OC)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4O[C@H]3C[C@H]3O[C@H](CC[C@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C51H79O16PSi/c1-26-18-31-12-14-34-27(2)19-33(57-34)16-17-51-24-41-46(65-51)47-48(63-41)49(66-51)45-35(61-47)15-13-32(59-45)21-42(53)64-44-29(4)43-40(60-39(44)22-36(58-31)28(26)3)23-38(67-69(10,11)50(5,6)7)37(62-43)20-30(52)25-68(54,55-8)56-9/h26,29,31-41,43-49H,2-3,12-25H2,1,4-11H3/t26-,29+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40-,41-,43+,44-,45+,46+,47+,48+,49+,51-/m1/s1
InChIKeyPRCPSXHZGOHZHU-MSYOFBFRSA-N
XLogP7.68
TPSA171.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.24
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one with MolForge

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Related Compounds

2-[(1S,3R,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-14,26-dimethyl-8,15-dimethylidene-29-oxo-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-23-yl]acetaldehyde
CID 44537552
(3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 166676074
(3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;methane
CID 157147483
(3S,18S,26S,36R,41S)-22-hydroxy-23-(2-hydroxyethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 148738007
(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,40R,41S)-23-[3-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]-2-oxopropyl]-14,22,26-trimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one
CID 159549016
CID 89291968
CID 89291968
E-7130
CID 155907622
CID 159076907
CID 159076907
CID 44581727
CID 44581727
CID 158379764
CID 158379764
(3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
CID 73354427
2-[(1S,3S,14R,16R,20R,21R,26R,29S,31R,32S,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]acetic acid
CID 139543788

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?
The IUPAC name of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one (CID 42604067) is (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one.
What is the SMILES notation for (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?
The canonical SMILES for (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one is C=C1C[C@H]2CC[C@]34C[C@H]5O[C@@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)O[C@@H]3[C@@H](C)[C@@H]4O[C@@H](CC(=O)CP(=O)(OC)OC)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]4O[C@H]3C[C@H]3O[C@H](CC[C@H]1O2)C[C@@H](C)C3=C.
What is the InChIKey of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?
The InChIKey is PRCPSXHZGOHZHU-MSYOFBFRSA-N. The full InChI is InChI=1S/C51H79O16PSi/c1-26-18-31-12-14-34-27(2)19-33(57-34)16-17-51-24-41-46(65-51)47-48(63-41)49(66-51)45-35(61-47)15-13-32(59-45)21-42(53)64-44-29(4)43-40(60-39(44)22-36(58-31)28(26)3)23-38(67-69(10,11)50(5,6)7)37(62-43)20-30(52)25-68(54,55-8)56-9/h26,29,31-41,43-49H,2-3,12-25H2,1,4-11H3/t26-,29+,31-,32-,33-,34-,35+,36-,37+,38+,39+,40-,41-,43+,44-,45+,46+,47+,48+,49+,51-/m1/s1.
What are the key properties of (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one?
(1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one has a molecular weight of 1007.24 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,37S,38R,40S,41S)-22-[tert-butyl(dimethyl)silyl]oxy-23-(3-dimethoxyphosphoryl-2-oxopropyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one is sourced from PubChem (CID 42604067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).