(3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C62H110FN11O12 — CID 161452401

IUPAC(3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESCC[C@H]1NC(=O)[C@@H]([C@@H]2OCC[C@H]2C)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)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)F)N(C)C1=O
InChIInChI=1S/C62H110FN11O12/c1-25-42-57(80)73(23)49(39(15)63)62(85)69(19)44(29-33(4)5)54(77)67-47(36(10)11)60(83)68(18)43(28-32(2)3)53(76)64-40(16)52(75)65-41(17)56(79)70(20)45(30-34(6)7)58(81)71(21)46(31-35(8)9)59(82)72(22)48(37(12)13)61(84)74(24)50(55(78)66-42)51-38(14)26-27-86-51/h32-51H,25-31H2,1-24H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)/t38-,39?,40-,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-/m1/s1
InChIKeyRDOMRSMFUNOQJN-CWZXUOTQSA-N
MW1220.62 g/mol
LogP3.46
Rot. Bonds13

About (3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 161452401) has the molecular formula C62H110FN11O12 and a molecular weight of 1220.62 g/mol. Its IUPAC name is (3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name(3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID161452401
Molecular FormulaC62H110FN11O12
Molecular Weight1220.62 g/mol
Exact Mass1219.83
IUPAC Name(3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESCC[C@H]1NC(=O)[C@@H]([C@@H]2OCC[C@H]2C)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)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)F)N(C)C1=O
InChIInChI=1S/C62H110FN11O12/c1-25-42-57(80)73(23)49(39(15)63)62(85)69(19)44(29-33(4)5)54(77)67-47(36(10)11)60(83)68(18)43(28-32(2)3)53(76)64-40(16)52(75)65-41(17)56(79)70(20)45(30-34(6)7)58(81)71(21)46(31-35(8)9)59(82)72(22)48(37(12)13)61(84)74(24)50(55(78)66-42)51-38(14)26-27-86-51/h32-51H,25-31H2,1-24H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)/t38-,39?,40-,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-/m1/s1
InChIKeyRDOMRSMFUNOQJN-CWZXUOTQSA-N
XLogP3.46
TPSA267.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.62
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(2R,3R)-5-(2-hydroxyethyl)-3-methyltetrahydrofuran-2-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 118753623
methyl 3-[(4R,5R)-5-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-methyloxolan-2-yl]oxypropanoate
CID 162643165
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(2R,3R)-5-acetyl-3-methyloxolan-2-yl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 44293331
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-4-methoxy-2-methylbutyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 71716668
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R)-4-ethoxy-1-hydroxy-2-methylbutyl]-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 71719706
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(2R,3R)-5-methoxy-3-methyloxolan-2-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 162643497
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 162653515
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyl-5-propan-2-yloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 162656448
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(2R,3R)-5-hydroxy-3-methyloxolan-2-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 162661095
(2S)-2-[[(2S)-3,3-difluoro-2-[[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
CID 121479399
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-difluoro-2-[methyl-[(2S)-2-[[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl(4-methylpentanoyl)amino]pentanoyl]amino]butanoyl]amino]-2-[(2R,3R)-3-methyloxolan-2-yl]acetyl]amino]butanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanamide
CID 121479462
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S,33S)-27-(difluoromethyl)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 140849918

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The IUPAC name of (3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 161452401) is (3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.
What is the SMILES notation for (3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The canonical SMILES for (3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@H]1NC(=O)[C@@H]([C@@H]2OCC[C@H]2C)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)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)F)N(C)C1=O.
What is the InChIKey of (3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The InChIKey is RDOMRSMFUNOQJN-CWZXUOTQSA-N. The full InChI is InChI=1S/C62H110FN11O12/c1-25-42-57(80)73(23)49(39(15)63)62(85)69(19)44(29-33(4)5)54(77)67-47(36(10)11)60(83)68(18)43(28-32(2)3)53(76)64-40(16)52(75)65-41(17)56(79)70(20)45(30-34(6)7)58(81)71(21)46(31-35(8)9)59(82)72(22)48(37(12)13)61(84)74(24)50(55(78)66-42)51-38(14)26-27-86-51/h32-51H,25-31H2,1-24H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)/t38-,39?,40-,41+,42-,43-,44+,45+,46-,47-,48-,49-,50-,51-/m1/s1.
What are the key properties of (3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
(3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1220.62 g/mol, XLogP of 3.46, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,12S,15R,18R,21R,24S,27S,30R,33R)-30-ethyl-27-(1-fluoroethyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(2R,3R)-3-methyloxolan-2-yl]-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 161452401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).