(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

C63H113N11O12 — CID 162656448

IUPAC(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
SMILESCC[C@@H]1NC(=O)[C@H]([C@@H]2OC(C(C)C)C[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)CN(C)C1=O
InChIInChI=1S/C63H113N11O12/c1-26-43-59(81)68(19)32-49(75)69(20)44(27-33(2)3)56(78)67-50(38(12)13)62(84)70(21)45(28-34(4)5)55(77)64-41(17)54(76)65-42(18)58(80)71(22)46(29-35(6)7)60(82)72(23)47(30-36(8)9)61(83)73(24)51(39(14)15)63(85)74(25)52(57(79)66-43)53-40(16)31-48(86-53)37(10)11/h33-48,50-53H,26-32H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/t40-,41+,42-,43+,44+,45+,46+,47+,48?,50+,51+,52+,53-/m1/s1
InChIKeySQBZIZVOJPSJAX-LUNVXSFYSA-N
MW1216.66 g/mol
LogP3.76
Rot. Bonds13

About (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

(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 (PubChem CID 162656448) has the molecular formula C63H113N11O12 and a molecular weight of 1216.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162656448
Molecular FormulaC63H113N11O12
Molecular Weight1216.66 g/mol
Exact Mass1215.86
IUPAC Name(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
SMILESCC[C@@H]1NC(=O)[C@H]([C@@H]2OC(C(C)C)C[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)CN(C)C1=O
InChIInChI=1S/C63H113N11O12/c1-26-43-59(81)68(19)32-49(75)69(20)44(27-33(2)3)56(78)67-50(38(12)13)62(84)70(21)45(28-34(4)5)55(77)64-41(17)54(76)65-42(18)58(80)71(22)46(29-35(6)7)60(82)72(23)47(30-36(8)9)61(83)73(24)51(39(14)15)63(85)74(25)52(57(79)66-43)53-40(16)31-48(86-53)37(10)11/h33-48,50-53H,26-32H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/t40-,41+,42-,43+,44+,45+,46+,47+,48?,50+,51+,52+,53-/m1/s1
InChIKeySQBZIZVOJPSJAX-LUNVXSFYSA-N
XLogP3.76
TPSA267.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.66
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1NC(=O)[C@H]([C@@H]2OC(C(C)C)C[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)CN(C)C1=O.
What is the InChIKey of (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?
The InChIKey is SQBZIZVOJPSJAX-LUNVXSFYSA-N. The full InChI is InChI=1S/C63H113N11O12/c1-26-43-59(81)68(19)32-49(75)69(20)44(27-33(2)3)56(78)67-50(38(12)13)62(84)70(21)45(28-34(4)5)55(77)64-41(17)54(76)65-42(18)58(80)71(22)46(29-35(6)7)60(82)72(23)47(30-36(8)9)61(83)73(24)51(39(14)15)63(85)74(25)52(57(79)66-43)53-40(16)31-48(86-53)37(10)11/h33-48,50-53H,26-32H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/t40-,41+,42-,43+,44+,45+,46+,47+,48?,50+,51+,52+,53-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1216.66 g/mol, XLogP of 3.76, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162656448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).