(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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

C64H117N11O12S — CID 6323519

IUPAC(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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
SMILESCCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](SC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C64H117N11O12S/c1-27-28-29-41(16)52(76)51-56(80)68-49(39(12)13)61(85)75(25)64(88-26)63(87)70(20)45(31-35(4)5)55(79)67-48(38(10)11)60(84)69(19)44(30-34(2)3)54(78)65-42(17)53(77)66-43(18)57(81)71(21)46(32-36(6)7)58(82)72(22)47(33-37(8)9)59(83)73(23)50(40(14)15)62(86)74(51)24/h34-52,64,76H,27-33H2,1-26H3,(H,65,78)(H,66,77)(H,67,79)(H,68,80)/t41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,64-/m1/s1
InChIKeyFPSOUMKPFTYXLL-MMVLRTQDSA-N
MW1264.77 g/mol
LogP4.43
Rot. Bonds17

About (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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

(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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 (PubChem CID 6323519) has the molecular formula C64H117N11O12S and a molecular weight of 1264.77 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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.

Molecular Properties

Compound Name(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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
PubChem CID6323519
Molecular FormulaC64H117N11O12S
Molecular Weight1264.77 g/mol
Exact Mass1263.86
IUPAC Name(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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
SMILESCCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](SC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C64H117N11O12S/c1-27-28-29-41(16)52(76)51-56(80)68-49(39(12)13)61(85)75(25)64(88-26)63(87)70(20)45(31-35(4)5)55(79)67-48(38(10)11)60(84)69(19)44(30-34(2)3)54(78)65-42(17)53(77)66-43(18)57(81)71(21)46(32-36(6)7)58(82)72(22)47(33-37(8)9)59(83)73(23)50(40(14)15)62(86)74(51)24/h34-52,64,76H,27-33H2,1-26H3,(H,65,78)(H,66,77)(H,67,79)(H,68,80)/t41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,64-/m1/s1
InChIKeyFPSOUMKPFTYXLL-MMVLRTQDSA-N
XLogP4.43
TPSA278.80 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001264.77
LogP ≤ 54.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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?
The IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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 6323519) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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.
What is the SMILES notation for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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?
The canonical SMILES for (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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 is CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](SC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.
What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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?
The InChIKey is FPSOUMKPFTYXLL-MMVLRTQDSA-N. The full InChI is InChI=1S/C64H117N11O12S/c1-27-28-29-41(16)52(76)51-56(80)68-49(39(12)13)61(85)75(25)64(88-26)63(87)70(20)45(31-35(4)5)55(79)67-48(38(10)11)60(84)69(19)44(30-34(2)3)54(78)65-42(17)53(77)66-43(18)57(81)71(21)46(32-36(6)7)58(82)72(22)47(33-37(8)9)59(83)73(23)50(40(14)15)62(86)74(51)24/h34-52,64,76H,27-33H2,1-26H3,(H,65,78)(H,66,77)(H,67,79)(H,68,80)/t41-,42+,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-,64-/m1/s1.
What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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?
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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 has a molecular weight of 1264.77 g/mol, XLogP of 4.43, 17 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,27R,30S,33S)-33-[(1R,2R)-1-hydroxy-2-methylhexyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-methylsulfanyl-3,21,30-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 is sourced from PubChem (CID 6323519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).