3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone

C35H52N8O8 — CID 162925688

IUPAC3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone
SMILESCC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(C)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC(=O)C(C)NC1=O
InChIInChI=1S/C35H52N8O8/c1-18(2)13-25-32(48)39-20(4)31(47)37-16-29(46)42-30(21(5)45)35(51)43-12-8-11-28(43)19(3)38-27(17-44)34(50)41-26(33(49)40-25)14-22-15-36-24-10-7-6-9-23(22)24/h6-7,9-10,15,18-21,25-28,30,36,38,44-45H,8,11-14,16-17H2,1-5H3,(H,37,47)(H,39,48)(H,40,49)(H,41,50)(H,42,46)
InChIKeyRLMOZCUGBLYMNB-UHFFFAOYSA-N
MW712.85 g/mol
LogP-1.44
Rot. Bonds6

About 3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone

3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone (PubChem CID 162925688) has the molecular formula C35H52N8O8 and a molecular weight of 712.85 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone
PubChem CID162925688
Molecular FormulaC35H52N8O8
Molecular Weight712.85 g/mol
Exact Mass712.39
IUPAC Name3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone
SMILESCC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(C)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC(=O)C(C)NC1=O
InChIInChI=1S/C35H52N8O8/c1-18(2)13-25-32(48)39-20(4)31(47)37-16-29(46)42-30(21(5)45)35(51)43-12-8-11-28(43)19(3)38-27(17-44)34(50)41-26(33(49)40-25)14-22-15-36-24-10-7-6-9-23(22)24/h6-7,9-10,15,18-21,25-28,30,36,38,44-45H,8,11-14,16-17H2,1-5H3,(H,37,47)(H,39,48)(H,40,49)(H,41,50)(H,42,46)
InChIKeyRLMOZCUGBLYMNB-UHFFFAOYSA-N
XLogP-1.44
TPSA234.09 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 5-1.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone with MolForge

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Related Compounds

2-[(3R,9S,12S,15S,18S,21S)-3-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-18-yl]acetamide
CID 162977270
6-butan-2-yl-18-(1H-indol-3-ylmethyl)-9,12-dimethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 85262850
(3S,6R,9S,12R,15S,18R,21S,24R)-3-(hydroxymethyl)-9,15,21-tris(1H-indol-3-ylmethyl)-6,12,18-trimethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 100961527
2-[(2S,8S,11S,14R,17S)-17-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 155923908
2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;2-methylbut-2-ene
CID 155802117
2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid;bis(2-methylbut-2-ene)
CID 155802175
(3S,6S,12S,15S,21S,24S,27S,30S)-3-benzyl-27-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 24939434
(3R,6S,12R,15S,21S,24S,27S,30S)-3-benzyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 163053118
(1R,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-19,49-dimethyl-13,22-bis(2-methylpropyl)-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontane-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecone
CID 167221929
(1S,5S,11S,17S,20S,23S,29S,32S,35S,38R,43R,49S,52S,58S,66S,69S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylic acid
CID 44584360
(17S,20S,32S,35S,38R,49S,58S,66S)-20-(2-amino-2-oxoethyl)-5-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-66-(hydroxymethyl)-17,32,49-tris(1H-indol-3-ylmethyl)-35-methyl-58-(2-methylpropyl)-3,6,12,15,18,21,24,30,33,36,45,48,51,57,60,63,65,68,74-nonadecaoxo-40,41-dithia-4,7,13,16,19,22,25,31,34,37,44,47,50,56,59,62,64,67,73-nonadecazahexacyclo[41.20.11.07,11.025,29.052,56.069,73]tetraheptacontane-38-carboxylic acid
CID 163057063
2-[(2R,8R,11S,14R)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10626877

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone?
The IUPAC name of 3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone (CID 162925688) is 3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone?
The canonical SMILES for 3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone is CC(C)CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CO)NC(C)C2CCCN2C(=O)C(C(C)O)NC(=O)CNC(=O)C(C)NC1=O.
What is the InChIKey of 3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone?
The InChIKey is RLMOZCUGBLYMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N8O8/c1-18(2)13-25-32(48)39-20(4)31(47)37-16-29(46)42-30(21(5)45)35(51)43-12-8-11-28(43)19(3)38-27(17-44)34(50)41-26(33(49)40-25)14-22-15-36-24-10-7-6-9-23(22)24/h6-7,9-10,15,18-21,25-28,30,36,38,44-45H,8,11-14,16-17H2,1-5H3,(H,37,47)(H,39,48)(H,40,49)(H,41,50)(H,42,46).
What are the key properties of 3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone?
3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone has a molecular weight of 712.85 g/mol, XLogP of -1.44, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-18-(hydroxymethyl)-15-(1H-indol-3-ylmethyl)-9,20-dimethyl-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 162925688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).