(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone — IUPAC name, SMILES, InChIKey & properties

Name: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 140849920) has the molecular formula C68H128N12O12Si and a molecular weight of 1333.93 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name	(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID	140849920
Molecular Formula	C68H128N12O12Si
Molecular Weight	1333.93 g/mol
Exact Mass	1332.95
IUPAC Name	(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES	CC[C@@H]1NC(=O)[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCNC)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)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/C68H128N12O12Si/c1-31-48-63(87)74(22)47(17)62(86)75(23)50(35-39(4)5)59(83)73-53(42(10)11)66(90)76(24)49(34-38(2)3)58(82)70-45(15)57(81)71-46(16)61(85)77(25)51(36-40(6)7)64(88)78(26)52(37-41(8)9)65(89)79(27)54(43(12)13)67(91)80(28)55(60(84)72-48)56(44(14)32-33-69-21)92-93(29,30)68(18,19)20/h38-56,69H,31-37H2,1-30H3,(H,70,82)(H,71,81)(H,72,84)(H,73,83)/t44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1
InChIKey	SNLBNSOGZRIKAT-KNSKXTLZSA-N
XLogP	5.33
TPSA	279.83 Å²
H-Bond Donors	5
H-Bond Acceptors	13
Rotatable Bonds	18
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.93
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 140849920) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@@H]1NC(=O)[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCNC)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)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 (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is SNLBNSOGZRIKAT-KNSKXTLZSA-N. The full InChI is InChI=1S/C68H128N12O12Si/c1-31-48-63(87)74(22)47(17)62(86)75(23)50(35-39(4)5)59(83)73-53(42(10)11)66(90)76(24)49(34-38(2)3)58(82)70-45(15)57(81)71-46(16)61(85)77(25)51(36-40(6)7)64(88)78(26)52(37-41(8)9)65(89)79(27)54(43(12)13)67(91)80(28)55(60(84)72-48)56(44(14)32-33-69-21)92-93(29,30)68(18,19)20/h38-56,69H,31-37H2,1-30H3,(H,70,82)(H,71,81)(H,72,84)(H,73,83)/t44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(methylamino)butyl]-30-ethyl-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 140849920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).