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

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

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

(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (PubChem CID 152987577) has the molecular formula C70H128N8O13Si and a molecular weight of 1317.92 g/mol. Its IUPAC name is (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

Molecular Properties

Compound Name	(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
PubChem CID	152987577
Molecular Formula	C70H128N8O13Si
Molecular Weight	1317.92 g/mol
Exact Mass	1316.94
IUPAC Name	(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
SMILES	CC[C@H]1CC(=O)[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCO)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)NC(=O)[C@@H](C)CC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O
InChI	InChI=1S/C70H128N8O13Si/c1-30-50-38-58(82)60(61(46(14)31-32-79)91-92(28,29)70(18,19)20)78(27)69(90)59(45(12)13)77(26)68(89)55(36-43(8)9)76(25)67(88)54(35-42(6)7)75(24)63(84)48(16)71-62(83)47(15)37-56(80)52(33-40(2)3)74(23)66(87)51(44(10)11)39-57(81)53(34-41(4)5)73(22)64(85)49(17)72(21)65(50)86/h40-55,59-61,79H,30-39H2,1-29H3,(H,71,83)/t46-,47+,48+,49-,50+,51-,52-,53+,54-,55-,59-,60+,61-/m1/s1
InChIKey	UVPRNGJBHOFHTJ-RBBBBKRPSA-N
XLogP	8.38
TPSA	251.94 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	17
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.92
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

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

The IUPAC name of (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (CID 152987577) is (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

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

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

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

The InChIKey is UVPRNGJBHOFHTJ-RBBBBKRPSA-N. The full InChI is InChI=1S/C70H128N8O13Si/c1-30-50-38-58(82)60(61(46(14)31-32-79)91-92(28,29)70(18,19)20)78(27)69(90)59(45(12)13)77(26)68(89)55(36-43(8)9)76(25)67(88)54(35-42(6)7)75(24)63(84)48(16)71-62(83)47(15)37-56(80)52(33-40(2)3)74(23)66(87)51(44(10)11)39-57(81)53(34-41(4)5)73(22)64(85)49(17)72(21)65(50)86/h40-55,59-61,79H,30-39H2,1-29H3,(H,71,83)/t46-,47+,48+,49-,50+,51-,52-,53+,54-,55-,59-,60+,61-/m1/s1.

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

Where does this data come from?

All data for (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 152987577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).