(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone — IUPAC name, SMILES, InChIKey & properties

Name: (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-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 (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 160546648) has the molecular formula C70H121N7O15 and a molecular weight of 1300.77 g/mol. Its IUPAC name is (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name	(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID	160546648
Molecular Formula	C70H121N7O15
Molecular Weight	1300.77 g/mol
Exact Mass	1299.89
IUPAC Name	(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES	C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1CC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=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)OCCCC[N+]2([O-])CCOCC2)N(C)C(=O)CCC(=O)[C@H](CC)NC1=O
InChI	InChI=1S/C70H121N7O15/c1-21-23-26-47(13)65(84)53-41-60(81)63(46(11)12)76(20)69(88)51(35-42(3)4)39-59(80)56(37-44(7)8)73(17)68(87)49(15)71-66(85)48(14)38-58(79)55(36-43(5)6)74(18)70(89)52(45(9)10)40-61(82)64(50(16)92-32-25-24-29-77(90)30-33-91-34-31-77)75(19)62(83)28-27-57(78)54(22-2)72-67(53)86/h21,23,42-56,63-65,84H,22,24-41H2,1-20H3,(H,71,85)(H,72,86)/b23-21+/t47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,63+,64+,65-/m1/s1
InChIKey	RQPHUYYRXANJEA-PMGBAMAUSA-N
XLogP	7.32
TPSA	286.54 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	20
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.77
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-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 (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 160546648) is (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1CC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=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)OCCCC[N+]2([O-])CCOCC2)N(C)C(=O)CCC(=O)[C@H](CC)NC1=O.

What is the InChIKey of (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is RQPHUYYRXANJEA-PMGBAMAUSA-N. The full InChI is InChI=1S/C70H121N7O15/c1-21-23-26-47(13)65(84)53-41-60(81)63(46(11)12)76(20)69(88)51(35-42(3)4)39-59(80)56(37-44(7)8)73(17)68(87)49(15)71-66(85)48(14)38-58(79)55(36-43(5)6)74(18)70(89)52(45(9)10)40-61(82)64(50(16)92-32-25-24-29-77(90)30-33-91-34-31-77)75(19)62(83)28-27-57(78)54(22-2)72-67(53)86/h21,23,42-56,63-65,84H,22,24-41H2,1-20H3,(H,71,85)(H,72,86)/b23-21+/t47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,63+,64+,65-/m1/s1.

What are the key properties of (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

Where does this data come from?

All data for (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[4-(4-oxidomorpholin-4-ium-4-yl)butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 160546648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).