(5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide — IUPAC name, SMILES, InChIKey & properties

Name: (5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide

(5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide (PubChem CID 159360302) has the molecular formula C70H123N9O15 and a molecular weight of 1330.80 g/mol. Its IUPAC name is (5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide.

Molecular Properties

Compound Name	(5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide
PubChem CID	159360302
Molecular Formula	C70H123N9O15
Molecular Weight	1330.80 g/mol
Exact Mass	1329.91
IUPAC Name	(5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide
SMILES	CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCCC(=O)NCC2COCCO2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C(C(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/C70H123N9O15/c1-25-49-35-57(82)61(62(84)45(14)27-26-28-58(83)71-37-50-38-93-29-30-94-50)79(24)70(92)60(44(12)13)78(23)68(90)54(33-41(6)7)76(21)69(91)59(43(10)11)77(22)64(86)47(16)72-63(85)46(15)34-55(80)52(31-39(2)3)75(20)67(89)51(42(8)9)36-56(81)53(32-40(4)5)74(19)65(87)48(17)73(18)66(49)88/h39-54,59-62,84H,25-38H2,1-24H3,(H,71,83)(H,72,85)/t45-,46+,47+,48-,49+,50?,51-,52-,53+,54-,59?,60-,61+,62-/m1/s1
InChIKey	DRGDFVFXYQGLJE-WBJAQOOQSA-N
XLogP	5.27
TPSA	290.27 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	18
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.80
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Analyze (5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide?

The IUPAC name of (5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide (CID 159360302) is (5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide.

What is the SMILES notation for (5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide?

The canonical SMILES for (5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide is CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCCC(=O)NCC2COCCO2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)C(C(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 (5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide?

The InChIKey is DRGDFVFXYQGLJE-WBJAQOOQSA-N. The full InChI is InChI=1S/C70H123N9O15/c1-25-49-35-57(82)61(62(84)45(14)27-26-28-58(83)71-37-50-38-93-29-30-94-50)79(24)70(92)60(44(12)13)78(23)68(90)54(33-41(6)7)76(21)69(91)59(43(10)11)77(22)64(86)47(16)72-63(85)46(15)34-55(80)52(31-39(2)3)75(20)67(89)51(42(8)9)36-56(81)53(32-40(4)5)74(19)65(87)48(17)73(18)66(49)88/h39-54,59-62,84H,25-38H2,1-24H3,(H,71,83)(H,72,85)/t45-,46+,47+,48-,49+,50?,51-,52-,53+,54-,59?,60-,61+,62-/m1/s1.

What are the key properties of (5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide?

Where does this data come from?

All data for (5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide is sourced from PubChem (CID 159360302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).