[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate — IUPAC name, SMILES, InChIKey & properties

Name: [(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate

[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate (PubChem CID 162253499) has the molecular formula C67H124N10O14SSi and a molecular weight of 1353.94 g/mol. Its IUPAC name is [(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate.

Molecular Properties

Compound Name	[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate
PubChem CID	162253499
Molecular Formula	C67H124N10O14SSi
Molecular Weight	1353.94 g/mol
Exact Mass	1352.88
IUPAC Name	[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate
SMILES	CC[C@H]1NC(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)OS(C)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)CC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O
InChI	InChI=1S/C67H124N10O14SSi/c1-31-47-62(84)71(21)45(16)61(83)72(22)49(33-38(4)5)58(80)70-53(41(10)11)65(87)73(23)48(32-37(2)3)57(79)68-44(15)52(78)36-43(14)60(82)74(24)50(34-39(6)7)63(85)75(25)51(35-40(8)9)64(86)76(26)54(42(12)13)66(88)77(27)55(59(81)69-47)56(46(17)90-92(28)89)91-93(29,30)67(18,19)20/h37-51,53-56H,31-36H2,1-30H3,(H,68,79)(H,69,81)(H,70,80)/t43-,44-,45-,46+,47-,48-,49+,50-,51-,53-,54-,55-,56-,92?/m1/s1
InChIKey	ZYHIXPXRPZTDMJ-UWZPKZESSA-N
XLogP	5.87
TPSA	282.07 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	17
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.94
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze [(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate?

The IUPAC name of [(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate (CID 162253499) is [(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate.

What is the SMILES notation for [(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate?

The canonical SMILES for [(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate is CC[C@H]1NC(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)OS(C)=O)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)CC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of [(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate?

The InChIKey is ZYHIXPXRPZTDMJ-UWZPKZESSA-N. The full InChI is InChI=1S/C67H124N10O14SSi/c1-31-47-62(84)71(21)45(16)61(83)72(22)49(33-38(4)5)58(80)70-53(41(10)11)65(87)73(23)48(32-37(2)3)57(79)68-44(15)52(78)36-43(14)60(82)74(24)50(34-39(6)7)63(85)75(25)51(35-40(8)9)64(86)76(26)54(42(12)13)66(88)77(27)55(59(81)69-47)56(46(17)90-92(28)89)91-93(29,30)67(18,19)20/h37-51,53-56H,31-36H2,1-30H3,(H,68,79)(H,69,81)(H,70,80)/t43-,44-,45-,46+,47-,48-,49+,50-,51-,53-,54-,55-,56-,92?/m1/s1.

What are the key properties of [(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate?

Where does this data come from?

All data for [(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R,8R,11R,14R,17R,20S,23R,26R,29R,32R)-14-ethyl-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,20,26-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28-decazacyclotritriacont-11-yl]propan-2-yl] methanesulfinate is sourced from PubChem (CID 162253499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).