(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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

C64H118N12O13S2 — CID 11491832

About (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 11491832) has the molecular formula C64H118N12O13S2 and a molecular weight of 1327.85 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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: 11491832
• Molecular Formula: C64H118N12O13S2
• Molecular Weight: 1327.85 g/mol
• Exact Mass: 1326.84
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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
• SMILES: CC[C@@H]1NC(=O)C([C@H](O)[C@H](C)CSC)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)O)N(C)C(=O)[C@@H](SCCN(C)C)N(C)C1=O
• InChI: InChI=1S/C64H118N12O13S2/c1-27-43-57(83)76(25)63(91-29-28-69(17)18)62(88)73(22)47(33-64(15,16)89)54(80)68-48(38(8)9)60(86)70(19)44(30-35(2)3)53(79)65-41(13)52(78)66-42(14)56(82)71(20)45(31-36(4)5)58(84)72(21)46(32-37(6)7)59(85)74(23)49(39(10)11)61(87)75(24)50(55(81)67-43)51(77)40(12)34-90-26/h35-51,63,77,89H,27-34H2,1-26H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/t40-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50?,51-,63-/m1/s1
• InChIKey: XDLIEZOFIITXKB-IMBKWJEMSA-N
• XLogP: 2.40
• TPSA: 302.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.85
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 11491832) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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](O)[C@H](C)CSC)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)O)N(C)C(=O)[C@@H](SCCN(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 XDLIEZOFIITXKB-IMBKWJEMSA-N. The full InChI is InChI=1S/C64H118N12O13S2/c1-27-43-57(83)76(25)63(91-29-28-69(17)18)62(88)73(22)47(33-64(15,16)89)54(80)68-48(38(8)9)60(86)70(19)44(30-35(2)3)53(79)65-41(13)52(78)66-42(14)56(82)71(20)45(31-36(4)5)58(84)72(21)46(32-37(6)7)59(85)74(23)49(39(10)11)61(87)75(24)50(55(81)67-43)51(77)40(12)34-90-26/h35-51,63,77,89H,27-34H2,1-26H3,(H,65,79)(H,66,78)(H,67,81)(H,68,80)/t40-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50?,51-,63-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 1327.85 g/mol, XLogP of 2.40, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-27-[2-(dimethylamino)ethylsulfanyl]-30-ethyl-33-[(1R,2S)-1-hydroxy-2-methyl-3-methylsulfanylpropyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(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 11491832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).