(3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C78H110N12O13 — CID 153487268

IUPAC(3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O
InChIInChI=1S/C78H110N12O13/c1-49(2)40-58-69(94)80-61(77(102)90-38-28-19-29-39-90)47-66(92)85(10)52(7)74(99)87(12)64(45-56-34-24-17-25-35-56)72(97)81-59(41-50(3)4)76(101)88(13)62(42-51(5)6)70(95)82-60(43-54-30-20-15-21-31-54)75(100)84(9)48-67(93)86(11)63(44-55-32-22-16-23-33-55)73(98)83-68(53(8)91)78(103)89(14)65(71(96)79-58)46-57-36-26-18-27-37-57/h15-18,20-27,30-37,49-53,58-65,68,91H,19,28-29,38-48H2,1-14H3,(H,79,96)(H,80,94)(H,81,97)(H,82,95)(H,83,98)/t52-,53+,58-,59-,60-,61-,62-,63-,64-,65-,68-/m0/s1
InChIKeyHDNUVCXFPSJULG-BPEHOXTGSA-N
MW1423.81 g/mol
LogP3.93
Rot. Bonds16

About (3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 153487268) has the molecular formula C78H110N12O13 and a molecular weight of 1423.81 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

Compound Name(3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
PubChem CID153487268
Molecular FormulaC78H110N12O13
Molecular Weight1423.81 g/mol
Exact Mass1422.83
IUPAC Name(3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O
InChIInChI=1S/C78H110N12O13/c1-49(2)40-58-69(94)80-61(77(102)90-38-28-19-29-39-90)47-66(92)85(10)52(7)74(99)87(12)64(45-56-34-24-17-25-35-56)72(97)81-59(41-50(3)4)76(101)88(13)62(42-51(5)6)70(95)82-60(43-54-30-20-15-21-31-54)75(100)84(9)48-67(93)86(11)63(44-55-32-22-16-23-33-55)73(98)83-68(53(8)91)78(103)89(14)65(71(96)79-58)46-57-36-26-18-27-37-57/h15-18,20-27,30-37,49-53,58-65,68,91H,19,28-29,38-48H2,1-14H3,(H,79,96)(H,80,94)(H,81,97)(H,82,95)(H,83,98)/t52-,53+,58-,59-,60-,61-,62-,63-,64-,65-,68-/m0/s1
InChIKeyHDNUVCXFPSJULG-BPEHOXTGSA-N
XLogP3.93
TPSA307.90 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.81
LogP ≤ 53.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone with MolForge

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Related Compounds

(3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone
CID 153486900
(3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone
CID 153297184
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 177268354
(3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 170687123
(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15-benzyl-27-[(3-fluoro-4-hydroxyphenyl)methyl]-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 153487113
(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 153487098
(3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 153486968
(3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 122467689
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 153487101
(3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone
CID 122467123
(3S,6S,9S,12S,15S,18S,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 122467738
(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-18-[(2-hydroxy-2-methylpropoxy)methyl]-4,13,16,22,25,30,31-heptamethyl-3,24,27-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-7-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 153487131

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 153487268) is (3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.
What is the SMILES notation for (3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The canonical SMILES for (3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The InChIKey is HDNUVCXFPSJULG-BPEHOXTGSA-N. The full InChI is InChI=1S/C78H110N12O13/c1-49(2)40-58-69(94)80-61(77(102)90-38-28-19-29-39-90)47-66(92)85(10)52(7)74(99)87(12)64(45-56-34-24-17-25-35-56)72(97)81-59(41-50(3)4)76(101)88(13)62(42-51(5)6)70(95)82-60(43-54-30-20-15-21-31-54)75(100)84(9)48-67(93)86(11)63(44-55-32-22-16-23-33-55)73(98)83-68(53(8)91)78(103)89(14)65(71(96)79-58)46-57-36-26-18-27-37-57/h15-18,20-27,30-37,49-53,58-65,68,91H,19,28-29,38-48H2,1-14H3,(H,79,96)(H,80,94)(H,81,97)(H,82,95)(H,83,98)/t52-,53+,58-,59-,60-,61-,62-,63-,64-,65-,68-/m0/s1.
What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
(3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1423.81 g/mol, XLogP of 3.93, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 153487268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).