(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

C61H109N11O13 — CID 162643497

IUPAC(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
SMILESCC[C@@H]1NC(=O)[C@H]([C@@H]2OC(OC)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/C61H109N11O13/c1-25-41-57(79)66(17)31-46(73)67(18)42(26-32(2)3)54(76)65-48(36(10)11)60(82)68(19)43(27-33(4)5)53(75)62-39(15)52(74)63-40(16)56(78)69(20)44(28-34(6)7)58(80)70(21)45(29-35(8)9)59(81)71(22)49(37(12)13)61(83)72(23)50(55(77)64-41)51-38(14)30-47(84-24)85-51/h32-45,47-51H,25-31H2,1-24H3,(H,62,75)(H,63,74)(H,64,77)(H,65,76)/t38-,39+,40-,41+,42+,43+,44+,45+,47?,48+,49+,50+,51-/m1/s1
InChIKeyCAHPTDSOELARSM-SKNOFFLWSA-N
MW1204.61 g/mol
LogP2.70
Rot. Bonds13

About (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

(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 (PubChem CID 162643497) has the molecular formula C61H109N11O13 and a molecular weight of 1204.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162643497
Molecular FormulaC61H109N11O13
Molecular Weight1204.61 g/mol
Exact Mass1203.82
IUPAC Name(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
SMILESCC[C@@H]1NC(=O)[C@H]([C@@H]2OC(OC)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/C61H109N11O13/c1-25-41-57(79)66(17)31-46(73)67(18)42(26-32(2)3)54(76)65-48(36(10)11)60(82)68(19)43(27-33(4)5)53(75)62-39(15)52(74)63-40(16)56(78)69(20)44(28-34(6)7)58(80)70(21)45(29-35(8)9)59(81)71(22)49(37(12)13)61(83)72(23)50(55(77)64-41)51-38(14)30-47(84-24)85-51/h32-45,47-51H,25-31H2,1-24H3,(H,62,75)(H,63,74)(H,64,77)(H,65,76)/t38-,39+,40-,41+,42+,43+,44+,45+,47?,48+,49+,50+,51-/m1/s1
InChIKeyCAHPTDSOELARSM-SKNOFFLWSA-N
XLogP2.70
TPSA277.03 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001204.61
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (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 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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1NC(=O)[C@H]([C@@H]2OC(OC)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-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?
The InChIKey is CAHPTDSOELARSM-SKNOFFLWSA-N. The full InChI is InChI=1S/C61H109N11O13/c1-25-41-57(79)66(17)31-46(73)67(18)42(26-32(2)3)54(76)65-48(36(10)11)60(82)68(19)43(27-33(4)5)53(75)62-39(15)52(74)63-40(16)56(78)69(20)44(28-34(6)7)58(80)70(21)45(29-35(8)9)59(81)71(22)49(37(12)13)61(83)72(23)50(55(77)64-41)51-38(14)30-47(84-24)85-51/h32-45,47-51H,25-31H2,1-24H3,(H,62,75)(H,63,74)(H,64,77)(H,65,76)/t38-,39+,40-,41+,42+,43+,44+,45+,47?,48+,49+,50+,51-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1204.61 g/mol, XLogP of 2.70, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162643497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).