(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylpentyl]-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-5-hydroxy-2-methylpentyl]-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-5-hydroxy-2-methylpentyl]-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-5-hydroxy-2-methylpentyl]-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 140849926) has the molecular formula C68H127N11O13Si and a molecular weight of 1334.91 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-5-hydroxy-2-methylpentyl]-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-5-hydroxy-2-methylpentyl]-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	140849926
Molecular Formula	C68H127N11O13Si
Molecular Weight	1334.91 g/mol
Exact Mass	1333.94
IUPAC Name	(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylpentyl]-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)CCCO)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/C68H127N11O13Si/c1-30-48-63(87)73(21)47(17)62(86)74(22)50(35-39(4)5)59(83)72-53(42(10)11)66(90)75(23)49(34-38(2)3)58(82)69-45(15)57(81)70-46(16)61(85)76(24)51(36-40(6)7)64(88)77(25)52(37-41(8)9)65(89)78(26)54(43(12)13)67(91)79(27)55(60(84)71-48)56(44(14)32-31-33-80)92-93(28,29)68(18,19)20/h38-56,80H,30-37H2,1-29H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/m1/s1
InChIKey	VQSNONNTMWSMDP-KNSKXTLZSA-N
XLogP	5.49
TPSA	288.03 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	1334.91
LogP ≤ 5	5.49
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-5-hydroxy-2-methylpentyl]-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-5-hydroxy-2-methylpentyl]-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-5-hydroxy-2-methylpentyl]-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 140849926) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-methylpentyl]-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-5-hydroxy-2-methylpentyl]-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-5-hydroxy-2-methylpentyl]-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)CCCO)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-5-hydroxy-2-methylpentyl]-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 VQSNONNTMWSMDP-KNSKXTLZSA-N. The full InChI is InChI=1S/C68H127N11O13Si/c1-30-48-63(87)73(21)47(17)62(86)74(22)50(35-39(4)5)59(83)72-53(42(10)11)66(90)75(23)49(34-38(2)3)58(82)69-45(15)57(81)70-46(16)61(85)76(24)51(36-40(6)7)64(88)77(25)52(37-41(8)9)65(89)78(26)54(43(12)13)67(91)79(27)55(60(84)71-48)56(44(14)32-31-33-80)92-93(28,29)68(18,19)20/h38-56,80H,30-37H2,1-29H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/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-5-hydroxy-2-methylpentyl]-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-5-hydroxy-2-methylpentyl]-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 140849926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).