(1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone

C39H50N10O6 — CID 10372918

IUPAC(1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O
InChIInChI=1S/C39H50N10O6/c1-3-23(2)33-39(55)49-32(13-8-15-43-49)38(54)48-16-7-6-12-30(48)36(52)45-29(19-25-21-40-22-42-25)37(53)47-17-9-14-31(47)35(51)44-28(34(50)46-33)18-24-20-41-27-11-5-4-10-26(24)27/h4-5,10-11,15,20-23,28-33,41H,3,6-9,12-14,16-19H2,1-2H3,(H,40,42)(H,44,51)(H,45,52)(H,46,50)/t23-,28+,29+,30-,31-,32+,33-/m0/s1
InChIKeyKHZMWMBLYZHOQJ-KXQLWDMUSA-N
MW754.89 g/mol
LogP1.54
Rot. Bonds6

About (1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone

(1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone (PubChem CID 10372918) has the molecular formula C39H50N10O6 and a molecular weight of 754.89 g/mol. Its IUPAC name is (1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone.

Molecular Properties

Compound Name(1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone
PubChem CID10372918
Molecular FormulaC39H50N10O6
Molecular Weight754.89 g/mol
Exact Mass754.39
IUPAC Name(1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O
InChIInChI=1S/C39H50N10O6/c1-3-23(2)33-39(55)49-32(13-8-15-43-49)38(54)48-16-7-6-12-30(48)36(52)45-29(19-25-21-40-22-42-25)37(53)47-17-9-14-31(47)35(51)44-28(34(50)46-33)18-24-20-41-27-11-5-4-10-26(24)27/h4-5,10-11,15,20-23,28-33,41H,3,6-9,12-14,16-19H2,1-2H3,(H,40,42)(H,44,51)(H,45,52)(H,46,50)/t23-,28+,29+,30-,31-,32+,33-/m0/s1
InChIKeyKHZMWMBLYZHOQJ-KXQLWDMUSA-N
XLogP1.54
TPSA205.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.89
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone with MolForge

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Related Compounds

(3S,6R,9S,15R,18S,21R)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-18-(1H-imidazol-5-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
CID 10395390
(1R,8S,11R,17S,20R,23S)-23-[(2R)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(naphthalen-2-ylmethyl)-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
CID 56661306
3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
CID 75149070
(3R,6S,9S,12R,15R,18S,21R)-12-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-15-methyl-3-(2-methylpropyl)-9-(sulfanylmethyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 25082600
2-[(3R,6R,9S,12R,15S)-9-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetic acid
CID 10651376
(3S,6R,9S,15R,18S,21R)-18-(3-aminopropyl)-15-benzyl-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
CID 102056872
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
(1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid
CID 90671639
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-6-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-9-[2-[(S)-methylsulfinyl]ethyl]-3-[2-[(R)-methylsulfinyl]ethyl]-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 154497814
(3S,9S,12S,15S,18R,21R)-9,15-dibenzyl-18-(1H-indol-3-ylmethyl)-12-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-2,8,11,14,17,20-hexone
CID 10509699
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 10724885
(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(naphthalen-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10748217

Frequently Asked Questions

What is the IUPAC name of (1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone?
The IUPAC name of (1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone (CID 10372918) is (1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone.
What is the SMILES notation for (1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone?
The canonical SMILES for (1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCC=NN2C1=O.
What is the InChIKey of (1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone?
The InChIKey is KHZMWMBLYZHOQJ-KXQLWDMUSA-N. The full InChI is InChI=1S/C39H50N10O6/c1-3-23(2)33-39(55)49-32(13-8-15-43-49)38(54)48-16-7-6-12-30(48)36(52)45-29(19-25-21-40-22-42-25)37(53)47-17-9-14-31(47)35(51)44-28(34(50)46-33)18-24-20-41-27-11-5-4-10-26(24)27/h4-5,10-11,15,20-23,28-33,41H,3,6-9,12-14,16-19H2,1-2H3,(H,40,42)(H,44,51)(H,45,52)(H,46,50)/t23-,28+,29+,30-,31-,32+,33-/m0/s1.
What are the key properties of (1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone?
(1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone has a molecular weight of 754.89 g/mol, XLogP of 1.54, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,11R,17S,20R,23S)-23-[(2S)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(1H-indol-3-ylmethyl)-3,10,13,19,22,25,26-heptazatetracyclo[23.4.0.03,8.013,17]nonacos-26-ene-2,9,12,18,21,24-hexone is sourced from PubChem (CID 10372918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).