(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one

C53H91N3O9Si2 — CID 25067771

IUPAC(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
SMILESC=C1CCCC(=O)[C@@]2(C[C@H](C)[C@@H](C)CN=[N+]=[N-])CCC(CO)=C[C@@H]2[C@@H]2O[C@]3(C[C@H]4CCC[C@@]5(CC[C@@]6(O[C@@H](CC[C@@]6(C)O[Si](CC)(CC)CC)C1)O5)O4)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O3
InChIInChI=1S/C53H91N3O9Si2/c1-14-67(15-2,16-3)65-49(11)25-23-41-29-36(4)19-17-21-44(58)50(31-37(5)39(7)34-55-56-54)26-22-40(35-57)30-43(50)46-47-45(63-66(12,13)48(8,9)10)38(6)32-52(61-46,62-47)33-42-20-18-24-51(59-42)27-28-53(49,60-41)64-51/h30,37-39,41-43,45-47,57H,4,14-29,31-35H2,1-3,5-13H3/t37-,38+,39-,41-,42+,43+,45+,46-,47+,49+,50+,51+,52+,53+/m0/s1
InChIKeyPVHFCVRCPVQIQP-HNAWSJBMSA-N
MW970.49 g/mol
LogP13.01
Rot. Bonds13

About (1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one

(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one (PubChem CID 25067771) has the molecular formula C53H91N3O9Si2 and a molecular weight of 970.49 g/mol. Its IUPAC name is (1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one.

Molecular Properties

Compound Name(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
PubChem CID25067771
Molecular FormulaC53H91N3O9Si2
Molecular Weight970.49 g/mol
Exact Mass969.63
IUPAC Name(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
SMILESC=C1CCCC(=O)[C@@]2(C[C@H](C)[C@@H](C)CN=[N+]=[N-])CCC(CO)=C[C@@H]2[C@@H]2O[C@]3(C[C@H]4CCC[C@@]5(CC[C@@]6(O[C@@H](CC[C@@]6(C)O[Si](CC)(CC)CC)C1)O5)O4)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O3
InChIInChI=1S/C53H91N3O9Si2/c1-14-67(15-2,16-3)65-49(11)25-23-41-29-36(4)19-17-21-44(58)50(31-37(5)39(7)34-55-56-54)26-22-40(35-57)30-43(50)46-47-45(63-66(12,13)48(8,9)10)38(6)32-52(61-46,62-47)33-42-20-18-24-51(59-42)27-28-53(49,60-41)64-51/h30,37-39,41-43,45-47,57H,4,14-29,31-35H2,1-3,5-13H3/t37-,38+,39-,41-,42+,43+,45+,46-,47+,49+,50+,51+,52+,53+/m0/s1
InChIKeyPVHFCVRCPVQIQP-HNAWSJBMSA-N
XLogP13.01
TPSA150.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.49
LogP ≤ 513.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one with MolForge

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Related Compounds

(1R,3R,7R,10R,11R,14S,21R,26S,27S,28R,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-11,29-dihydroxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
CID 53483843
(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-24-[[tert-butyl(dimethyl)silyl]oxymethyl]-11-hydroxy-21-[(2S,3R)-4-hydroxy-2,3-dimethylbutyl]-11,30-dimethyl-16-methylidene-29-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one
CID 24851040
tert-butyl N-[(1R)-1-[(1R,3R,7R,10R,11R,14S,21S,26S,27S,28R,29R,30R)-29-[tert-butyl(dimethyl)silyl]oxy-21-[(2S,3R)-2,3-dimethyl-4-(prop-2-enoxycarbonylamino)butyl]-11,30-dimethyl-16-methylidene-20-oxo-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-24-yl]-2-hydroxyethyl]carbamate
CID 102256542
tert-butyl (1R,3R,7R,10R,11R,21R,27S,28R,29R,30R)-21-[(2S,3R)-4-amino-2,3-dimethylbutyl]-11,29-dihydroxy-11,30-dimethyl-20-oxo-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-ene-24-carboxylate
CID 177463723
(2S)-2-amino-2-[(1S,7S,10R,11S,14R,23S,24R,26R,31R,32S,33R,34R,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]acetic acid
CID 101100131
(1S,4R,6R,7R,9R,10E,12S,17S,24S,27R)-17-[(3S)-4-amino-3-methylbutyl]-9,27-dihydroxy-6,10,13,27-tetramethyl-22-methylidene-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-28,29,30-trioxapentacyclo[22.3.1.11,4.14,7.012,17]triaconta-10,13-dien-18-one
CID 162998237
2-[(4R,6R,8R,10S,13R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-methyl-13-triethylsilyloxy-5,7,9-trioxadispiro[5.1.58.26]pentadecan-10-yl]ethanol
CID 11663915
5-[(1S,3S,4S,5S,7S,10R,11R,14S,23R,24S,26R,31S,32S,33R,35S)-4,11-dihydroxy-5,11,23,24,35-pentamethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-dien-29-yl]oxolan-2-one
CID 46222660
tert-butyl-[[(1S,2R,3R,5R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]methyl]-3-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]methoxy]-dimethylsilane
CID 101092276
2-[(1R,4S,6R,7R,9S,10E,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-furan-5-one
CID 154718647
(3S,5S)-5-[(1R,4S,6R,7R,9R,10Z,12S,17S,20R,29S,32R)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-one
CID 163024666
[(3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopenten-1-yl]methanol
CID 46193781

Frequently Asked Questions

What is the IUPAC name of (1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one?
The IUPAC name of (1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one (CID 25067771) is (1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one.
What is the SMILES notation for (1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one?
The canonical SMILES for (1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one is C=C1CCCC(=O)[C@@]2(C[C@H](C)[C@@H](C)CN=[N+]=[N-])CCC(CO)=C[C@@H]2[C@@H]2O[C@]3(C[C@H]4CCC[C@@]5(CC[C@@]6(O[C@@H](CC[C@@]6(C)O[Si](CC)(CC)CC)C1)O5)O4)C[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O3.
What is the InChIKey of (1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one?
The InChIKey is PVHFCVRCPVQIQP-HNAWSJBMSA-N. The full InChI is InChI=1S/C53H91N3O9Si2/c1-14-67(15-2,16-3)65-49(11)25-23-41-29-36(4)19-17-21-44(58)50(31-37(5)39(7)34-55-56-54)26-22-40(35-57)30-43(50)46-47-45(63-66(12,13)48(8,9)10)38(6)32-52(61-46,62-47)33-42-20-18-24-51(59-42)27-28-53(49,60-41)64-51/h30,37-39,41-43,45-47,57H,4,14-29,31-35H2,1-3,5-13H3/t37-,38+,39-,41-,42+,43+,45+,46-,47+,49+,50+,51+,52+,53+/m0/s1.
What are the key properties of (1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one?
(1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one has a molecular weight of 970.49 g/mol, XLogP of 13.01, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7R,10R,11R,14S,21R,26S,27S,28S,29R,30R)-21-[(2S,3R)-4-azido-2,3-dimethylbutyl]-29-[tert-butyl(dimethyl)silyl]oxy-24-(hydroxymethyl)-11,30-dimethyl-16-methylidene-11-triethylsilyloxy-32,33,34,35,36-pentaoxaheptacyclo[25.4.1.11,28.13,7.17,10.110,14.021,26]hexatriacont-24-en-20-one is sourced from PubChem (CID 25067771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).