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

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

(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylheptyl]-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 158137736) has the molecular formula C71H128N10O14 and a molecular weight of 1345.86 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylheptyl]-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name	(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylheptyl]-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID	158137736
Molecular Formula	C71H128N10O14
Molecular Weight	1345.86 g/mol
Exact Mass	1344.96
IUPAC Name	(3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylheptyl]-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES	CCCCC[C@@H](C)[C@@H](O)[C@@H]1NC(=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)C(=O)[C@H](CC)NC1=O
InChI	InChI=1S/C71H128N10O14/c1-24-26-27-30-47(13)62(84)59-64(86)73-53(25-2)69(91)75(18)50(16)67(89)80(23)61(51(17)95-34-29-28-31-81-32-35-94-36-33-81)58(83)41-52(45(9)10)68(90)76(19)54(37-42(3)4)57(82)40-48(14)63(85)72-49(15)66(88)77(20)55(38-43(5)6)70(92)78(21)56(39-44(7)8)71(93)79(22)60(46(11)12)65(87)74-59/h42-56,59-62,84H,24-41H2,1-23H3,(H,72,85)(H,73,86)(H,74,87)/t47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,59+,60+,61+,62-/m1/s1
InChIKey	VVBPMSHWVDHFSZ-JHOGLNCGSA-N
XLogP	5.58
TPSA	285.23 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	22
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.86
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

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

The IUPAC name of (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylheptyl]-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 158137736) is (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylheptyl]-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

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

The canonical SMILES for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylheptyl]-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CCCCC[C@@H](C)[C@@H](O)[C@@H]1NC(=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)C(=O)[C@H](CC)NC1=O.

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

The InChIKey is VVBPMSHWVDHFSZ-JHOGLNCGSA-N. The full InChI is InChI=1S/C71H128N10O14/c1-24-26-27-30-47(13)62(84)59-64(86)73-53(25-2)69(91)75(18)50(16)67(89)80(23)61(51(17)95-34-29-28-31-81-32-35-94-36-33-81)58(83)41-52(45(9)10)68(90)76(19)54(37-42(3)4)57(82)40-48(14)63(85)72-49(15)66(88)77(20)55(38-43(5)6)70(92)78(21)56(39-44(7)8)71(93)79(22)60(46(11)12)65(87)74-59/h42-56,59-62,84H,24-41H2,1-23H3,(H,72,85)(H,73,86)(H,74,87)/t47-,48-,49-,50-,51-,52+,53+,54+,55+,56+,59+,60+,61+,62-/m1/s1.

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

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18S,21R,24R,27S,30S,33S)-6-ethyl-9-[(1R,2R)-1-hydroxy-2-methylheptyl]-1,3,4,13,16,19,21,24,28-nonamethyl-15,18,27-tris(2-methylpropyl)-33-[(1R)-1-(4-morpholin-4-ylbutoxy)ethyl]-12,30-di(propan-2-yl)-1,4,7,10,13,16,19,22,28-nonazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 158137736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).