(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

C69H106INO12Si2 — CID 22836780

IUPAC(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
SMILESCC[Si](CC)(CC)O/C1=C2/O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C\[C@H]3C[C@H](I)CO[C@@]34C[C@H](OC(C)(C)O4)[C@@H](C)[C@@H](/C(C)=C/[C@@H]3CC[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](OC)C3)OC(=O)[C@@H]3CCCCN3C1=O)[C@@H](OC)C[C@H]2C
InChIInChI=1S/C69H106INO12Si2/c1-17-84(18-2,19-3)82-64-62-48(7)40-59(76-16)63(78-62)58(75-15)38-46(5)36-45(4)37-51-42-52(70)44-77-69(51)43-60(80-68(12,13)83-69)49(8)61(79-66(73)55-32-26-27-35-71(55)65(64)72)47(6)39-50-33-34-56(57(41-50)74-14)81-85(67(9,10)11,53-28-22-20-23-29-53)54-30-24-21-25-31-54/h20-25,28-31,37,39,46,48-52,55-61,63H,17-19,26-27,32-36,38,40-44H2,1-16H3/b45-37-,47-39+,64-62+/t46-,48+,49+,50-,51-,52-,55-,56+,57+,58-,59-,60-,61+,63+,69+/m0/s1
InChIKeyKQVYDLLHQKOVCZ-HGAJKXSTSA-N
MW1324.68 g/mol
LogP13.76
Rot. Bonds14

About (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

(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 (PubChem CID 22836780) has the molecular formula C69H106INO12Si2 and a molecular weight of 1324.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22836780
Molecular FormulaC69H106INO12Si2
Molecular Weight1324.68 g/mol
Exact Mass1323.63
IUPAC Name(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
SMILESCC[Si](CC)(CC)O/C1=C2/O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C\[C@H]3C[C@H](I)CO[C@@]34C[C@H](OC(C)(C)O4)[C@@H](C)[C@@H](/C(C)=C/[C@@H]3CC[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](OC)C3)OC(=O)[C@@H]3CCCCN3C1=O)[C@@H](OC)C[C@H]2C
InChIInChI=1S/C69H106INO12Si2/c1-17-84(18-2,19-3)82-64-62-48(7)40-59(76-16)63(78-62)58(75-15)38-46(5)36-45(4)37-51-42-52(70)44-77-69(51)43-60(80-68(12,13)83-69)49(8)61(79-66(73)55-32-26-27-35-71(55)65(64)72)47(6)39-50-33-34-56(57(41-50)74-14)81-85(67(9,10)11,53-28-22-20-23-29-53)54-30-24-21-25-31-54/h20-25,28-31,37,39,46,48-52,55-61,63H,17-19,26-27,32-36,38,40-44H2,1-16H3/b45-37-,47-39+,64-62+/t46-,48+,49+,50-,51-,52-,55-,56+,57+,58-,59-,60-,61+,63+,69+/m0/s1
InChIKeyKQVYDLLHQKOVCZ-HGAJKXSTSA-N
XLogP13.76
TPSA129.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001324.68
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[Si](CC)(CC)O/C1=C2/O[C@H]([C@@H](OC)C[C@@H](C)C/C(C)=C\[C@H]3C[C@H](I)CO[C@@]34C[C@H](OC(C)(C)O4)[C@@H](C)[C@@H](/C(C)=C/[C@@H]3CC[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H](OC)C3)OC(=O)[C@@H]3CCCCN3C1=O)[C@@H](OC)C[C@H]2C.
What is the InChIKey of (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?
The InChIKey is KQVYDLLHQKOVCZ-HGAJKXSTSA-N. The full InChI is InChI=1S/C69H106INO12Si2/c1-17-84(18-2,19-3)82-64-62-48(7)40-59(76-16)63(78-62)58(75-15)38-46(5)36-45(4)37-51-42-52(70)44-77-69(51)43-60(80-68(12,13)83-69)49(8)61(79-66(73)55-32-26-27-35-71(55)65(64)72)47(6)39-50-33-34-56(57(41-50)74-14)81-85(67(9,10)11,53-28-22-20-23-29-53)54-30-24-21-25-31-54/h20-25,28-31,37,39,46,48-52,55-61,63H,17-19,26-27,32-36,38,40-44H2,1-16H3/b45-37-,47-39+,64-62+/t46-,48+,49+,50-,51-,52-,55-,56+,57+,58-,59-,60-,61+,63+,69+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1324.68 g/mol, XLogP of 13.76, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22836780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).