(1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione

C76H148O12Si6 — CID 135066739

IUPAC(1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)[C@@H](C)C(=O)[C@@H](C)C(=O)[C@H](O[Si](CC)(CC)CC)[C@@H]1C[C@H](OC)[C@@H](O[Si](CC)(CC)CC)CC/C=C(C)/C=C/[C@@H](O[Si](CC)(CC)CC)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1
InChIInChI=1S/C76H148O12Si6/c1-31-90(32-2,33-3)84-66-50-49-57(16)47-46-48-67(85-91(34-4,35-5)36-6)69(81-28)55-70(82-75(79)61(20)53-59(18)51-58(17)52-60(66)19)74(88-94(43-13,44-14)45-15)72(78)63(22)71(77)64(23)73(87-93(40-10,41-11)42-12)62(21)68(86-92(37-7,38-8)39-9)54-65(56-80-27)83-89(29,30)76(24,25)26/h47,49-53,60,62-70,73-74H,31-46,48,54-56H2,1-30H3/b50-49+,57-47+,58-52+,59-51+,61-53+/t60-,62+,63-,64+,65-,66-,67+,68-,69+,70+,73+,74-/m1/s1
InChIKeyXKJOGUHVBMRHOD-AOYKXZGRSA-N
MW1422.52 g/mol
LogP21.50
Rot. Bonds40

About (1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione

(1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione (PubChem CID 135066739) has the molecular formula C76H148O12Si6 and a molecular weight of 1422.52 g/mol. Its IUPAC name is (1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione.

Molecular Properties

Compound Name(1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione
PubChem CID135066739
Molecular FormulaC76H148O12Si6
Molecular Weight1422.52 g/mol
Exact Mass1420.96
IUPAC Name(1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)[C@@H](C)C(=O)[C@@H](C)C(=O)[C@H](O[Si](CC)(CC)CC)[C@@H]1C[C@H](OC)[C@@H](O[Si](CC)(CC)CC)CC/C=C(C)/C=C/[C@@H](O[Si](CC)(CC)CC)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1
InChIInChI=1S/C76H148O12Si6/c1-31-90(32-2,33-3)84-66-50-49-57(16)47-46-48-67(85-91(34-4,35-5)36-6)69(81-28)55-70(82-75(79)61(20)53-59(18)51-58(17)52-60(66)19)74(88-94(43-13,44-14)45-15)72(78)63(22)71(77)64(23)73(87-93(40-10,41-11)42-12)62(21)68(86-92(37-7,38-8)39-9)54-65(56-80-27)83-89(29,30)76(24,25)26/h47,49-53,60,62-70,73-74H,31-46,48,54-56H2,1-30H3/b50-49+,57-47+,58-52+,59-51+,61-53+/t60-,62+,63-,64+,65-,66-,67+,68-,69+,70+,73+,74-/m1/s1
InChIKeyXKJOGUHVBMRHOD-AOYKXZGRSA-N
XLogP21.50
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001422.52
LogP ≤ 521.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione with MolForge

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Related Compounds

methyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 102399782
[(2R,4R,5R,6S,7R,9R,10S,12S,13S,16E,18E,20R,21R)-2-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-1,12-dimethoxy-5,7,17,21-tetramethyl-8-oxo-4,9,13,20-tetrakis(triethylsilyloxy)tricosa-16,18,22-trien-10-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
CID 11159215
[(4R,5S,7S,8S,11E,13E,15R,16R)-7-methoxy-12,16-dimethyl-3-oxo-4,8,15-tris(triethylsilyloxy)octadeca-11,13,17-trien-5-yl] (2E,4E)-5-iodo-2,4-dimethylpenta-2,4-dienoate
CID 11216859
(3R,4S,5S,6R,7S,8R,9E,11S,14S,15R,16R,17S)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-4-methoxy-5,7,9,11,15,17-hexamethyl-6,16-bis(triethylsilyloxy)-1-oxacyclooctadec-9-ene-2,12-dione
CID 11263235
(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
prop-2-enyl (E,2R,3S,4S,5R,6S,7R,10S)-2,7-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methoxy-4,6,8,10-tetramethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 11468249
(3E,9E,12S,15E,17R,19S,22R,23S,24R,26S)-3,12,16,17,24,26-hexamethyl-14-methylidene-17,19,22,23-tetrakis(triethylsilyloxy)-1-oxacyclohexacosa-3,9,15-triene-2,8,21-trione
CID 24898432
(3R,4S,5S,7R,8R,9E,11S,14S,15R,17R)-3,8,14-tris[[tert-butyl(dimethyl)silyl]oxy]-17-[(1S,2E,4S,5Z)-1-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylhepta-2,5-dienyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
CID 101857183
ethyl (2E,4E,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropyl]oxiran-2-yl]-2,4,6-trimethylhepta-2,4-dienoate
CID 134841639
(E)-3-[(2R,4E,6R,7R,8S,9R,10S)-8,10-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-4,7,9-trimethyl-12,14-dioxo-1-oxacyclotetradec-4-en-2-yl]prop-2-enal
CID 134887037
[(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
(6S,7R,8S,9R,10R,11E,14R)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-14-[(1E,3Z)-4-iodobuta-1,3-dienyl]-10-methoxy-7,9,12-trimethyl-1-oxacyclotetradec-11-ene-2,4-dione
CID 134981891

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione?
The IUPAC name of (1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione (CID 135066739) is (1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione.
What is the SMILES notation for (1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione?
The canonical SMILES for (1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione is CC[Si](CC)(CC)O[C@@H]([C@@H](C)[C@@H](C[C@H](COC)O[Si](C)(C)C(C)(C)C)O[Si](CC)(CC)CC)[C@@H](C)C(=O)[C@@H](C)C(=O)[C@H](O[Si](CC)(CC)CC)[C@@H]1C[C@H](OC)[C@@H](O[Si](CC)(CC)CC)CC/C=C(C)/C=C/[C@@H](O[Si](CC)(CC)CC)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O1.
What is the InChIKey of (1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione?
The InChIKey is XKJOGUHVBMRHOD-AOYKXZGRSA-N. The full InChI is InChI=1S/C76H148O12Si6/c1-31-90(32-2,33-3)84-66-50-49-57(16)47-46-48-67(85-91(34-4,35-5)36-6)69(81-28)55-70(82-75(79)61(20)53-59(18)51-58(17)52-60(66)19)74(88-94(43-13,44-14)45-15)72(78)63(22)71(77)64(23)73(87-93(40-10,41-11)42-12)62(21)68(86-92(37-7,38-8)39-9)54-65(56-80-27)83-89(29,30)76(24,25)26/h47,49-53,60,62-70,73-74H,31-46,48,54-56H2,1-30H3/b50-49+,57-47+,58-52+,59-51+,61-53+/t60-,62+,63-,64+,65-,66-,67+,68-,69+,70+,73+,74-/m1/s1.
What are the key properties of (1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione?
(1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione has a molecular weight of 1422.52 g/mol, XLogP of 21.50, 40 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,6S,7S,8R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-1-[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-5,12-bis(triethylsilyloxy)-1-oxacycloicosa-8,10,14,16,18-pentaen-2-yl]-3,5,7-trimethyl-1,6,8-tris(triethylsilyloxy)undecane-2,4-dione is sourced from PubChem (CID 135066739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).