(6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone

C39H45N5O9 — CID 11505880

IUPAC(6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O
InChIInChI=1S/C39H45N5O9/c1-24(2)19-32-39(51)53-23-52-33-12-8-7-11-28(33)15-18-34(46)42-30(21-27-13-16-29(45)17-14-27)37(49)41-25(3)36(48)40-22-35(47)43-31(38(50)44-32)20-26-9-5-4-6-10-26/h4-18,24-25,30-32,45H,19-23H2,1-3H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,44,50)/b18-15-/t25-,30-,31+,32-/m0/s1
InChIKeyCQTYKIZQGJDXFK-CQZQWBPBSA-N
MW727.82 g/mol
LogP1.91
Rot. Bonds6

About (6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone

(6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone (PubChem CID 11505880) has the molecular formula C39H45N5O9 and a molecular weight of 727.82 g/mol. Its IUPAC name is (6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone.

Molecular Properties

Compound Name(6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone
PubChem CID11505880
Molecular FormulaC39H45N5O9
Molecular Weight727.82 g/mol
Exact Mass727.32
IUPAC Name(6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O
InChIInChI=1S/C39H45N5O9/c1-24(2)19-32-39(51)53-23-52-33-12-8-7-11-28(33)15-18-34(46)42-30(21-27-13-16-29(45)17-14-27)37(49)41-25(3)36(48)40-22-35(47)43-31(38(50)44-32)20-26-9-5-4-6-10-26/h4-18,24-25,30-32,45H,19-23H2,1-3H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,44,50)/b18-15-/t25-,30-,31+,32-/m0/s1
InChIKeyCQTYKIZQGJDXFK-CQZQWBPBSA-N
XLogP1.91
TPSA201.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.82
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone with MolForge

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Related Compounds

(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
(8S,11S,15R,16R,17S,18R)-8-benzyl-15,16,17,18-tetrahydroxy-21-[(4-hydroxyphenyl)methyl]-11-(2-methylpropyl)-13-oxa-1,4,7,10,20-pentazabicyclo[17.3.0]docosane-3,6,9,12,22-pentone
CID 101367616
(3S,6S,9S,12S,15S)-12-benzyl-3,15-bis[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162911373
(15S)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-15-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclononadecane-2,5,8,11,14-pentone
CID 177445405
2-[(2S,5S,11S,14S,17S,20S,23S,26S)-17-(2-amino-2-oxoethyl)-23-benzyl-20-[(1R)-1-hydroxyethyl]-5,14-bis[(4-hydroxyphenyl)methyl]-26-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetic acid
CID 102159748
2-[17-benzyl-8-(1-hydroxyethyl)-14-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid
CID 162972929
15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
(3S,6S,9S,12S,15S)-3-benzyl-9-methyl-6,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 24778037
3-[(3S,6S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-12-methyl-3-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]propanoic acid
CID 134826276
(3S,6R,9S,12S,15S,21S)-3,9-dibenzyl-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163101415
(4S,7S,13S,16S,19S)-16-(4-aminobutyl)-7-benzyl-4,19-dimethyl-13-(2-methylpropyl)-1-oxa-2,5,8,11,14,17,20-heptazacyclodocosane-3,6,9,12,15,18,21-heptone
CID 176574713
(3S,6S,9R,12S,15R,18S,21S,24S,27R,30S,33R,36S)-3,21-bis(3-aminopropyl)-15,33-dibenzyl-9,27-bis[(4-hydroxyphenyl)methyl]-12,30-dimethyl-18,36-bis(2-methylpropyl)-6,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 53320685

Frequently Asked Questions

What is the IUPAC name of (6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone?
The IUPAC name of (6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone (CID 11505880) is (6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone.
What is the SMILES notation for (6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone?
The canonical SMILES for (6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OCOC1=O.
What is the InChIKey of (6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone?
The InChIKey is CQTYKIZQGJDXFK-CQZQWBPBSA-N. The full InChI is InChI=1S/C39H45N5O9/c1-24(2)19-32-39(51)53-23-52-33-12-8-7-11-28(33)15-18-34(46)42-30(21-27-13-16-29(45)17-14-27)37(49)41-25(3)36(48)40-22-35(47)43-31(38(50)44-32)20-26-9-5-4-6-10-26/h4-18,24-25,30-32,45H,19-23H2,1-3H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,44,50)/b18-15-/t25-,30-,31+,32-/m0/s1.
What are the key properties of (6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone?
(6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone has a molecular weight of 727.82 g/mol, XLogP of 1.91, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,15S,18S,21Z)-9-benzyl-18-[(4-hydroxyphenyl)methyl]-15-methyl-6-(2-methylpropyl)-2,4-dioxa-7,10,13,16,19-pentazabicyclo[21.4.0]heptacosa-1(27),21,23,25-tetraene-5,8,11,14,17,20-hexone is sourced from PubChem (CID 11505880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).