(1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one

C50H77IO13Si — CID 174030502

IUPAC(1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one
SMILESC=CCOC1(O)C[C@]23CCC4CC(=C)C(CCC5C[C@@H](C)C(=C)C(CC6O[C@H]7C[C@@H](O[Si](CC)(CC)CC)[C@@H](CI)OC7[C@H](C)C6OC(=O)CC6CCC7OC(CC(O2)[C@H]7O6)[C@@H]1O3)O5)O4
InChIInChI=1S/C50H77IO13Si/c1-9-19-54-50(53)27-49-18-17-34-21-29(6)35(55-34)15-13-32-20-28(5)30(7)37(56-32)23-39-46(31(8)45-40(59-39)24-38(43(26-51)60-45)64-65(10-2,11-3)12-4)61-44(52)22-33-14-16-36-47(57-33)41(62-49)25-42(58-36)48(50)63-49/h9,28,31-43,45-48,53H,1,6-7,10-27H2,2-5,8H3/t28-,31+,32?,33?,34?,35?,36?,37?,38-,39?,40+,41?,42?,43-,45?,46?,47+,48+,49-,50?/m1/s1
InChIKeyRIAGHXHODYAZBE-SABVEWCUSA-N
MW1041.14 g/mol
LogP8.18
Rot. Bonds9

About (1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one

(1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one (PubChem CID 174030502) has the molecular formula C50H77IO13Si and a molecular weight of 1041.14 g/mol. Its IUPAC name is (1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one.

Molecular Properties

Compound Name(1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one
PubChem CID174030502
Molecular FormulaC50H77IO13Si
Molecular Weight1041.14 g/mol
Exact Mass1040.42
IUPAC Name(1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one
SMILESC=CCOC1(O)C[C@]23CCC4CC(=C)C(CCC5C[C@@H](C)C(=C)C(CC6O[C@H]7C[C@@H](O[Si](CC)(CC)CC)[C@@H](CI)OC7[C@H](C)C6OC(=O)CC6CCC7OC(CC(O2)[C@H]7O6)[C@@H]1O3)O5)O4
InChIInChI=1S/C50H77IO13Si/c1-9-19-54-50(53)27-49-18-17-34-21-29(6)35(55-34)15-13-32-20-28(5)30(7)37(56-32)23-39-46(31(8)45-40(59-39)24-38(43(26-51)60-45)64-65(10-2,11-3)12-4)61-44(52)22-33-14-16-36-47(57-33)41(62-49)25-42(58-36)48(50)63-49/h9,28,31-43,45-48,53H,1,6-7,10-27H2,2-5,8H3/t28-,31+,32?,33?,34?,35?,36?,37?,38-,39?,40+,41?,42?,43-,45?,46?,47+,48+,49-,50?/m1/s1
InChIKeyRIAGHXHODYAZBE-SABVEWCUSA-N
XLogP8.18
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.14
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one with MolForge

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Related Compounds

(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
(1R,7S,12R,18S,20R,23S,24S,25R,32S,34R,36R,37R,38S)-20-cyclopentyloxy-21-(2-hydroxyethyl)-38-methoxy-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one
CID 139296636
CID 137401729
CID 137401729
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
(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
(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
CID 167263649
CID 167263649
CID 159076907
CID 159076907
(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
CID 158379764
CID 158379764
(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 44581727
CID 44581727

Frequently Asked Questions

What is the IUPAC name of (1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one?
The IUPAC name of (1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one (CID 174030502) is (1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one.
What is the SMILES notation for (1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one?
The canonical SMILES for (1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one is C=CCOC1(O)C[C@]23CCC4CC(=C)C(CCC5C[C@@H](C)C(=C)C(CC6O[C@H]7C[C@@H](O[Si](CC)(CC)CC)[C@@H](CI)OC7[C@H](C)C6OC(=O)CC6CCC7OC(CC(O2)[C@H]7O6)[C@@H]1O3)O5)O4.
What is the InChIKey of (1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one?
The InChIKey is RIAGHXHODYAZBE-SABVEWCUSA-N. The full InChI is InChI=1S/C50H77IO13Si/c1-9-19-54-50(53)27-49-18-17-34-21-29(6)35(55-34)15-13-32-20-28(5)30(7)37(56-32)23-39-46(31(8)45-40(59-39)24-38(43(26-51)60-45)64-65(10-2,11-3)12-4)61-44(52)22-33-14-16-36-47(57-33)41(62-49)25-42(58-36)48(50)63-49/h9,28,31-43,45-48,53H,1,6-7,10-27H2,2-5,8H3/t28-,31+,32?,33?,34?,35?,36?,37?,38-,39?,40+,41?,42?,43-,45?,46?,47+,48+,49-,50?/m1/s1.
What are the key properties of (1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one?
(1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one has a molecular weight of 1041.14 g/mol, XLogP of 8.18, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,18S,20R,21S,24S,33S,37S)-38-hydroxy-21-(iodomethyl)-12,24-dimethyl-6,13-dimethylidene-38-prop-2-enoxy-20-triethylsilyloxy-17,22,26,40,41,42,43,44,45-nonaoxanonacyclo[32.5.1.11,37.14,7.110,14.129,33.132,36.016,25.018,23]pentatetracontan-27-one is sourced from PubChem (CID 174030502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).