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

Name: (2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

(2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (PubChem CID 159758577) has the molecular formula C74H134N10O13S and a molecular weight of 1404.01 g/mol. Its IUPAC name is (2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

Molecular Properties

Compound Name	(2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
PubChem CID	159758577
Molecular Formula	C74H134N10O13S
Molecular Weight	1404.01 g/mol
Exact Mass	1402.99
IUPAC Name	(2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
SMILES	CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCN2CCOCC2)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](CC(C)C)N(C)C(=O)[C@@H](CSCCN(CC)CC)N(C)C1=O
InChI	InChI=1S/C74H134N10O13S/c1-26-54-42-63(87)65(66(88)51(16)29-30-84-31-34-97-35-32-84)82(25)74(96)64(50(14)15)81(24)72(94)59(40-48(10)11)79(22)71(93)58(39-47(8)9)78(21)68(90)53(18)75-67(89)52(17)41-61(85)56(37-45(4)5)76(19)70(92)55(49(12)13)43-62(86)57(38-46(6)7)77(20)73(95)60(80(23)69(54)91)44-98-36-33-83(27-2)28-3/h45-60,64-66,88H,26-44H2,1-25H3,(H,75,89)/t51-,52+,53+,54+,55-,56-,57+,58-,59-,60-,64-,65+,66-/m1/s1
InChIKey	NEOUQRHTGCNFPT-PRLPQODUSA-N
XLogP	6.74
TPSA	258.42 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	23
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.01
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze (2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The IUPAC name of (2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (CID 159758577) is (2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

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

The canonical SMILES for (2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCN2CCOCC2)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](CC(C)C)N(C)C(=O)[C@@H](CSCCN(CC)CC)N(C)C1=O.

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

The InChIKey is NEOUQRHTGCNFPT-PRLPQODUSA-N. The full InChI is InChI=1S/C74H134N10O13S/c1-26-54-42-63(87)65(66(88)51(16)29-30-84-31-34-97-35-32-84)82(25)74(96)64(50(14)15)81(24)72(94)59(40-48(10)11)79(22)71(93)58(39-47(8)9)78(21)68(90)53(18)75-67(89)52(17)41-61(85)56(37-45(4)5)76(19)70(92)55(49(12)13)43-62(86)57(38-46(6)7)77(20)73(95)60(80(23)69(54)91)44-98-36-33-83(27-2)28-3/h45-60,64-66,88H,26-44H2,1-25H3,(H,75,89)/t51-,52+,53+,54+,55-,56-,57+,58-,59-,60-,64-,65+,66-/m1/s1.

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

Where does this data come from?

All data for (2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 159758577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).