(5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide — IUPAC name, SMILES, InChIKey & properties

Name: (5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide

(5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide (PubChem CID 161174547) has the molecular formula C73H131N11O15 and a molecular weight of 1402.91 g/mol. Its IUPAC name is (5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide.

Molecular Properties

Compound Name	(5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide
PubChem CID	161174547
Molecular Formula	C73H131N11O15
Molecular Weight	1402.91 g/mol
Exact Mass	1401.98
IUPAC Name	(5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide
SMILES	CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCC(=O)N(C)C)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]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O
InChI	InChI=1S/C73H131N11O15/c1-26-54-70(94)77(19)51(15)68(92)82(24)62(52(16)99-35-28-27-32-84-33-36-98-37-34-84)59(86)42-53(46(8)9)69(93)78(20)55(38-43(2)3)58(85)41-49(13)65(89)74-50(14)67(91)79(21)56(39-44(4)5)71(95)80(22)57(40-45(6)7)72(96)81(23)61(47(10)11)73(97)83(25)63(66(90)75-54)64(88)48(12)30-29-31-60(87)76(17)18/h43-57,61-64,88H,26-42H2,1-25H3,(H,74,89)(H,75,90)/t48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,61+,62+,63+,64-/m1/s1
InChIKey	RTDMMQFBHRVFCC-CSHRTCGBSA-N
XLogP	4.60
TPSA	296.75 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	22
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1402.91
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze (5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide?

The IUPAC name of (5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide (CID 161174547) is (5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide.

What is the SMILES notation for (5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide?

The canonical SMILES for (5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide is CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCC(=O)N(C)C)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]([C@@H](C)OCCCCN2CCOCC2)N(C)C(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of (5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide?

The InChIKey is RTDMMQFBHRVFCC-CSHRTCGBSA-N. The full InChI is InChI=1S/C73H131N11O15/c1-26-54-70(94)77(19)51(15)68(92)82(24)62(52(16)99-35-28-27-32-84-33-36-98-37-34-84)59(86)42-53(46(8)9)69(93)78(20)55(38-43(2)3)58(85)41-49(13)65(89)74-50(14)67(91)79(21)56(39-44(4)5)71(95)80(22)57(40-45(6)7)72(96)81(23)61(47(10)11)73(97)83(25)63(66(90)75-54)64(88)48(12)30-29-31-60(87)76(17)18/h43-57,61-64,88H,26-42H2,1-25H3,(H,74,89)(H,75,90)/t48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,61+,62+,63+,64-/m1/s1.

What are the key properties of (5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide?

Where does this data come from?

All data for (5R,6R)-6-[(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-1,3,4,10,13,16,19,21,24,28-decamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacont-9-yl]-6-hydroxy-N,N,5-trimethylhexanamide is sourced from PubChem (CID 161174547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).