(1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone

C63H91NO13Si — CID 10582036

IUPAC(1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone
SMILESCO[C@H]1C[C@@H](C)C/C(C)=C\[C@H]2CC(=O)CO[C@@]23C[C@H](OC(C)(C)O3)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@H]2O[C@H]1[C@@H](OC)C[C@H]2C
InChIInChI=1S/C63H91NO13Si/c1-39-30-40(2)32-52(70-12)58-53(71-13)34-42(4)57(73-58)55(66)59(67)64-29-21-20-26-49(64)60(68)74-56(43(5)54-37-63(77-62(9,10)75-54)45(31-39)36-46(65)38-72-63)41(3)33-44-27-28-50(51(35-44)69-11)76-78(61(6,7)8,47-22-16-14-17-23-47)48-24-18-15-19-25-48/h14-19,22-25,31,33,40,42-45,49-54,56-58H,20-21,26-30,32,34-38H2,1-13H3/b39-31-,41-33+/t40-,42+,43+,44-,45-,49-,50+,51+,52-,53-,54-,56+,57+,58+,63+/m0/s1
InChIKeyBPKYTSCHEVAHIB-FISIAEAESA-N
MW1098.50 g/mol
LogP9.23
Rot. Bonds9

About (1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone

(1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone (PubChem CID 10582036) has the molecular formula C63H91NO13Si and a molecular weight of 1098.50 g/mol. Its IUPAC name is (1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone.

Molecular Properties

Compound Name(1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone
PubChem CID10582036
Molecular FormulaC63H91NO13Si
Molecular Weight1098.50 g/mol
Exact Mass1097.63
IUPAC Name(1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone
SMILESCO[C@H]1C[C@@H](C)C/C(C)=C\[C@H]2CC(=O)CO[C@@]23C[C@H](OC(C)(C)O3)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@H]2O[C@H]1[C@@H](OC)C[C@H]2C
InChIInChI=1S/C63H91NO13Si/c1-39-30-40(2)32-52(70-12)58-53(71-13)34-42(4)57(73-58)55(66)59(67)64-29-21-20-26-49(64)60(68)74-56(43(5)54-37-63(77-62(9,10)75-54)45(31-39)36-46(65)38-72-63)41(3)33-44-27-28-50(51(35-44)69-11)76-78(61(6,7)8,47-22-16-14-17-23-47)48-24-18-15-19-25-48/h14-19,22-25,31,33,40,42-45,49-54,56-58H,20-21,26-30,32,34-38H2,1-13H3/b39-31-,41-33+/t40-,42+,43+,44-,45-,49-,50+,51+,52-,53-,54-,56+,57+,58+,63+/m0/s1
InChIKeyBPKYTSCHEVAHIB-FISIAEAESA-N
XLogP9.23
TPSA154.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.50
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone with MolForge

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

Launch Full Analysis

Related Compounds

(1R,4S,6R,7Z,10S,12S,13R,14S,16R,17E,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4-iodo-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-18-triethylsilyloxy-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriaconta-7,17-diene-19,26-dione
CID 22836780
(1R,9S,12S,13S,14S,17R,18E,21S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 177428779
(18E)-12-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 87985206
1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate
CID 91010188
2-[(1R,9S,12S,13S,14S,17R,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]acetaldehyde
CID 131667446
(16E)-14-hydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-16-nitroso-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-16-ene-2,3,10-trione
CID 123464972
(1R,12S,13S,14S,17R,18Z,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,17,19,21,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 163020735
(1R,9S,12S,13R,14S,16S,17R,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14,18-trihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28,29-trioxa-4-azatetracyclo[22.3.1.116,19.04,9]nonacosane-2,3,10-trione
CID 10440835
(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 131667997
12-[1-[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]-3-hydroxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
CID 57193466
4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid
CID 11967395
4-[4-[2-(1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl)prop-1-enyl]-2-methoxycyclohexyl]oxy-4-oxobutanoic acid
CID 73156463

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone?
The IUPAC name of (1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone (CID 10582036) is (1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone.
What is the SMILES notation for (1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone?
The canonical SMILES for (1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone is CO[C@H]1C[C@@H](C)C/C(C)=C\[C@H]2CC(=O)CO[C@@]23C[C@H](OC(C)(C)O3)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@@H]2O[C@H]1[C@@H](OC)C[C@H]2C.
What is the InChIKey of (1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone?
The InChIKey is BPKYTSCHEVAHIB-FISIAEAESA-N. The full InChI is InChI=1S/C63H91NO13Si/c1-39-30-40(2)32-52(70-12)58-53(71-13)34-42(4)57(73-58)55(66)59(67)64-29-21-20-26-49(64)60(68)74-56(43(5)54-37-63(77-62(9,10)75-54)45(31-39)36-46(65)38-72-63)41(3)33-44-27-28-50(51(35-44)69-11)76-78(61(6,7)8,47-22-16-14-17-23-47)48-24-18-15-19-25-48/h14-19,22-25,31,33,40,42-45,49-54,56-58H,20-21,26-30,32,34-38H2,1-13H3/b39-31-,41-33+/t40-,42+,43+,44-,45-,49-,50+,51+,52-,53-,54-,56+,57+,58+,63+/m0/s1.
What are the key properties of (1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone?
(1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone has a molecular weight of 1098.50 g/mol, XLogP of 9.23, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone is sourced from PubChem (CID 10582036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).