(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one

C56H103IO8Si3 — CID 135017138

IUPAC(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
SMILESCO[C@@H]1C/C=C\C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H]([C@H](C)[C@@H](/C=C(C)/C=C/C=C/I)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C56H103IO8Si3/c1-40(31-28-29-36-57)37-48(64-67(20,21)54(9,10)11)42(3)47-38-46(63-66(18,19)53(6,7)8)35-30-34-45(59-17)33-27-25-24-26-32-41(2)51-44(5)52(62-56(15,16)61-51)43(4)49(39-50(58)60-47)65-68(22,23)55(12,13)14/h24-29,31,36-37,41-49,51-52H,30,32-35,38-39H2,1-23H3/b26-24+,27-25-,31-28+,36-29+,40-37+/t41-,42-,43+,44-,45+,46+,47-,48+,49+,51+,52-/m0/s1
InChIKeyQHNZUAYXENVAPO-VMEAQSRNSA-N
MW1115.59 g/mol
LogP16.46
Rot. Bonds12

About (1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one

(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one (PubChem CID 135017138) has the molecular formula C56H103IO8Si3 and a molecular weight of 1115.59 g/mol. Its IUPAC name is (1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one.

Molecular Properties

Compound Name(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
PubChem CID135017138
Molecular FormulaC56H103IO8Si3
Molecular Weight1115.59 g/mol
Exact Mass1114.60
IUPAC Name(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
SMILESCO[C@@H]1C/C=C\C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H]([C@H](C)[C@@H](/C=C(C)/C=C/C=C/I)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C56H103IO8Si3/c1-40(31-28-29-36-57)37-48(64-67(20,21)54(9,10)11)42(3)47-38-46(63-66(18,19)53(6,7)8)35-30-34-45(59-17)33-27-25-24-26-32-41(2)51-44(5)52(62-56(15,16)61-51)43(4)49(39-50(58)60-47)65-68(22,23)55(12,13)14/h24-29,31,36-37,41-49,51-52H,30,32-35,38-39H2,1-23H3/b26-24+,27-25-,31-28+,36-29+,40-37+/t41-,42-,43+,44-,45+,46+,47-,48+,49+,51+,52-/m0/s1
InChIKeyQHNZUAYXENVAPO-VMEAQSRNSA-N
XLogP16.46
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.59
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one with MolForge

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Related Compounds

ethyl (2S)-2-[(4S,6R)-6-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxydec-2-en-2-yl]-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]propanoate
CID 10577701
(1R,3E,7S,9S,10E,12E,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 11136357
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3E)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 11366154
[(2E,4E,6R,7S,8S,10R,14S,16Z)-1,6,10-tris[[tert-butyl(dimethyl)silyl]oxy]-17-iodo-14-methoxy-4,7-dimethylheptadeca-2,4,16-trien-8-yl] (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoate
CID 44254189
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-7-[(2S,3R,4E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methylocta-4,6-dien-2-yl]-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one
CID 44254271
tert-butyl (3R,5S,6R,7R,8E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-triethylsilyloxyundeca-8,10-dienoate
CID 57342058
(1R,3E,7S,9S,10E,12Z,14R,15R)-7-[(E,2S,3R)-5-iodo-3-methoxy-4-methylpent-4-en-2-yl]-10,14-dimethyl-9-tri(propan-2-yl)silyloxy-6,16-dioxabicyclo[13.3.1]nonadeca-3,10,12-triene-5,17-dione
CID 71723185
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-7-[(2S,3S,4R,5E,7E)-2,4,9-tris[[tert-butyl(dimethyl)silyl]oxy]-3,6-dimethylnona-5,7-dienyl]-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830909
(1R,2S,3R,7R,11S,13Z,15E,18S,19R,23S)-7-[(2S,3S,4R,5E,7E)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-9-hydroxy-3,6-dimethylnona-5,7-dienyl]-3-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-2,18,21,21,23-pentamethyl-6,20,22-trioxabicyclo[17.3.1]tricosa-13,15-dien-5-one
CID 134830910
methyl (1R,3S,5R,6R,9R,13R,17S,18S,19R,20S,21E,23E,25E,27E,29E,31E,33E,35R,37S,38S,39S)-3,19,39-tris[[tert-butyl(dimethyl)silyl]oxy]-5,6,35-trihydroxy-1-methoxy-11,11,17,18,20-pentamethyl-15-oxo-10,12,16,41-tetraoxatricyclo[35.3.1.19,13]dotetraconta-21,23,25,27,29,31,33-heptaene-38-carboxylate
CID 134854535
[(4R,5R,6E,8E,11R,14S,15R,18R)-14,18-bis[[tert-butyl(dimethyl)silyl]oxy]-2,5,7,11,15-pentamethyl-10,16-dioxotricosa-6,8,22-trien-4-yl] (2E,4E)-5-iodo-2-methylpenta-2,4-dienoate
CID 134948856

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one?
The IUPAC name of (1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one (CID 135017138) is (1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one.
What is the SMILES notation for (1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one?
The canonical SMILES for (1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one is CO[C@@H]1C/C=C\C=C\C[C@H](C)[C@H]2OC(C)(C)O[C@H]([C@H]2C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H]([C@H](C)[C@@H](/C=C(C)/C=C/C=C/I)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)CCC1.
What is the InChIKey of (1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one?
The InChIKey is QHNZUAYXENVAPO-VMEAQSRNSA-N. The full InChI is InChI=1S/C56H103IO8Si3/c1-40(31-28-29-36-57)37-48(64-67(20,21)54(9,10)11)42(3)47-38-46(63-66(18,19)53(6,7)8)35-30-34-45(59-17)33-27-25-24-26-32-41(2)51-44(5)52(62-56(15,16)61-51)43(4)49(39-50(58)60-47)65-68(22,23)55(12,13)14/h24-29,31,36-37,41-49,51-52H,30,32-35,38-39H2,1-23H3/b26-24+,27-25-,31-28+,36-29+,40-37+/t41-,42-,43+,44-,45+,46+,47-,48+,49+,51+,52-/m0/s1.
What are the key properties of (1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one?
(1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one has a molecular weight of 1115.59 g/mol, XLogP of 16.46, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,7S,9R,13S,15Z,17E,20S,21R,25S)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,4E,6E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-9-iodo-5-methylnona-4,6,8-trien-2-yl]-13-methoxy-2,20,23,23,25-pentamethyl-6,22,24-trioxabicyclo[19.3.1]pentacosa-15,17-dien-5-one is sourced from PubChem (CID 135017138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).