[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol

C60H68O9Si — CID 23249158

IUPAC[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H]2O[C@H]3[C@H](OCc4ccc5ccccc5c4)[C@H]4O[C@@H](/C=C/[C@@H](COCc5ccc6ccccc6c5)OCc5ccc6ccccc6c5)C=CC[C@@H]4O[C@@H]3C[C@@H]2O[C@@H]1CO
InChIInChI=1S/C60H68O9Si/c1-60(2,3)70(4,5)69-52-30-29-51-54(67-56(52)35-61)34-55-58(68-51)59(64-38-42-23-26-45-15-8-11-18-48(45)33-42)57-53(66-55)20-12-19-49(65-57)27-28-50(63-37-41-22-25-44-14-7-10-17-47(44)32-41)39-62-36-40-21-24-43-13-6-9-16-46(43)31-40/h6-19,21-33,49-59,61H,20,34-39H2,1-5H3/b28-27+/t49-,50+,51-,52+,53+,54+,55-,56-,57+,58-,59-/m1/s1
InChIKeyHOUFZDZHHZFBQJ-AEVXADCJSA-N
MW961.28 g/mol
LogP11.73
Rot. Bonds15

About [(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol

[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol (PubChem CID 23249158) has the molecular formula C60H68O9Si and a molecular weight of 961.28 g/mol. Its IUPAC name is [(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol.

Molecular Properties

Compound Name[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol
PubChem CID23249158
Molecular FormulaC60H68O9Si
Molecular Weight961.28 g/mol
Exact Mass960.46
IUPAC Name[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H]2O[C@H]3[C@H](OCc4ccc5ccccc5c4)[C@H]4O[C@@H](/C=C/[C@@H](COCc5ccc6ccccc6c5)OCc5ccc6ccccc6c5)C=CC[C@@H]4O[C@@H]3C[C@@H]2O[C@@H]1CO
InChIInChI=1S/C60H68O9Si/c1-60(2,3)70(4,5)69-52-30-29-51-54(67-56(52)35-61)34-55-58(68-51)59(64-38-42-23-26-45-15-8-11-18-48(45)33-42)57-53(66-55)20-12-19-49(65-57)27-28-50(63-37-41-22-25-44-14-7-10-17-47(44)32-41)39-62-36-40-21-24-43-13-6-9-16-46(43)31-40/h6-19,21-33,49-59,61H,20,34-39H2,1-5H3/b28-27+/t49-,50+,51-,52+,53+,54+,55-,56-,57+,58-,59-/m1/s1
InChIKeyHOUFZDZHHZFBQJ-AEVXADCJSA-N
XLogP11.73
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.28
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol with MolForge

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Related Compounds

[(1S,2S)-1-[[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-7-ethenyl-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]-1-phenylsulfanylbut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 11332261
(1R,3R,4R,5S,11S,13R,15S,17R,19Z,21S,22R,24S)-22-(hydroxymethyl)-4-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-8,19,25-trien-21-ol
CID 11295976
tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane
CID 10985732
(2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
CID 24895434
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-20-(naphthalen-2-ylmethoxy)-7-prop-2-enyl-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-6-yl]oxy]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 11422837
3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol
CID 10996272
2-[(E)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-4,5-dimethyl-1,3,2-dioxaborolane
CID 23249169
(Z)-5-[(2S,3R,4R,4aS,9aS)-4-[(4-bromophenyl)methoxy]-3-(naphthalen-2-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]-1-[(2S,3R,5Z,7S,8R)-3-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-8-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]-4-methylsulfanyl-4-methylsulfinylpent-1-en-3-ol
CID 11182418
2-[(1R,3S,5R,9S,11S,13R,15S,17R,19Z,21S,22R,24S)-21-hydroxy-9-(naphthalen-2-ylmethoxy)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.03,13.05,11.017,24]hexacosa-19,25-dien-22-yl]acetonitrile
CID 54590563
[(1R,3R,6S,7R,9S,11R,13S,19S,20R)-6-acetyloxy-20-phenylmethoxy-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methyl acetate
CID 11375731
[(2R,3R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-6-phenylsulfanyloxan-2-yl]methanol
CID 25137433
2-[(2R,3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(naphthalen-2-ylmethoxy)-3-phenylmethoxy-6-phenylsulfanyloxan-2-yl]ethanol
CID 102338745

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol?
The IUPAC name of [(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol (CID 23249158) is [(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol.
What is the SMILES notation for [(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol?
The canonical SMILES for [(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol is CC(C)(C)[Si](C)(C)O[C@H]1C=C[C@H]2O[C@H]3[C@H](OCc4ccc5ccccc5c4)[C@H]4O[C@@H](/C=C/[C@@H](COCc5ccc6ccccc6c5)OCc5ccc6ccccc6c5)C=CC[C@@H]4O[C@@H]3C[C@@H]2O[C@@H]1CO.
What is the InChIKey of [(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol?
The InChIKey is HOUFZDZHHZFBQJ-AEVXADCJSA-N. The full InChI is InChI=1S/C60H68O9Si/c1-60(2,3)70(4,5)69-52-30-29-51-54(67-56(52)35-61)34-55-58(68-51)59(64-38-42-23-26-45-15-8-11-18-48(45)33-42)57-53(66-55)20-12-19-49(65-57)27-28-50(63-37-41-22-25-44-14-7-10-17-47(44)32-41)39-62-36-40-21-24-43-13-6-9-16-46(43)31-40/h6-19,21-33,49-59,61H,20,34-39H2,1-5H3/b28-27+/t49-,50+,51-,52+,53+,54+,55-,56-,57+,58-,59-/m1/s1.
What are the key properties of [(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol?
[(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol has a molecular weight of 961.28 g/mol, XLogP of 11.73, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6S,7R,9S,11R,13S,17R,19S,20R)-17-[(E,3S)-3,4-bis(naphthalen-2-ylmethoxy)but-1-enyl]-6-[tert-butyl(dimethyl)silyl]oxy-20-(naphthalen-2-ylmethoxy)-2,8,12,18-tetraoxatetracyclo[9.9.0.03,9.013,19]icosa-4,15-dien-7-yl]methanol is sourced from PubChem (CID 23249158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).