(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

C60H107N11O13 — CID 162661095

IUPAC(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
SMILESCC[C@@H]1NC(=O)C([C@@H]2OC(O)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/C60H107N11O13/c1-24-40-56(79)65(17)30-45(72)66(18)41(25-31(2)3)53(76)64-47(35(10)11)59(82)67(19)42(26-32(4)5)52(75)61-38(15)51(74)62-39(16)55(78)68(20)43(27-33(6)7)57(80)69(21)44(28-34(8)9)58(81)70(22)48(36(12)13)60(83)71(23)49(54(77)63-40)50-37(14)29-46(73)84-50/h31-44,46-50,73H,24-30H2,1-23H3,(H,61,75)(H,62,74)(H,63,77)(H,64,76)/t37-,38+,39-,40+,41+,42+,43+,44+,46?,47+,48+,49?,50-/m1/s1
InChIKeyJYMCCDQVTHSWKH-XHROTSSZSA-N
MW1190.58 g/mol
LogP2.05
Rot. Bonds12

About (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

(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 (PubChem CID 162661095) has the molecular formula C60H107N11O13 and a molecular weight of 1190.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162661095
Molecular FormulaC60H107N11O13
Molecular Weight1190.58 g/mol
Exact Mass1189.80
IUPAC Name(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
SMILESCC[C@@H]1NC(=O)C([C@@H]2OC(O)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/C60H107N11O13/c1-24-40-56(79)65(17)30-45(72)66(18)41(25-31(2)3)53(76)64-47(35(10)11)59(82)67(19)42(26-32(4)5)52(75)61-38(15)51(74)62-39(16)55(78)68(20)43(27-33(6)7)57(80)69(21)44(28-34(8)9)58(81)70(22)48(36(12)13)60(83)71(23)49(54(77)63-40)50-37(14)29-46(73)84-50/h31-44,46-50,73H,24-30H2,1-23H3,(H,61,75)(H,62,74)(H,63,77)(H,64,76)/t37-,38+,39-,40+,41+,42+,43+,44+,46?,47+,48+,49?,50-/m1/s1
InChIKeyJYMCCDQVTHSWKH-XHROTSSZSA-N
XLogP2.05
TPSA288.03 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.58
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1NC(=O)C([C@@H]2OC(O)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)-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?
The InChIKey is JYMCCDQVTHSWKH-XHROTSSZSA-N. The full InChI is InChI=1S/C60H107N11O13/c1-24-40-56(79)65(17)30-45(72)66(18)41(25-31(2)3)53(76)64-47(35(10)11)59(82)67(19)42(26-32(4)5)52(75)61-38(15)51(74)62-39(16)55(78)68(20)43(27-33(6)7)57(80)69(21)44(28-34(8)9)58(81)70(22)48(36(12)13)60(83)71(23)49(54(77)63-40)50-37(14)29-46(73)84-50/h31-44,46-50,73H,24-30H2,1-23H3,(H,61,75)(H,62,74)(H,63,77)(H,64,76)/t37-,38+,39-,40+,41+,42+,43+,44+,46?,47+,48+,49?,50-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1190.58 g/mol, XLogP of 2.05, 12 rotatable bonds, 5 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)-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 is sourced from PubChem (CID 162661095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).