(4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone

C40H55N7O9 — CID 139586550

IUPAC(4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone
SMILESCCC(C)[C@H]1NC(=O)c2ccccc2NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C40H55N7O9/c1-7-21(3)31-38(54)43-29(20-25-15-17-26(49)18-16-25)36(52)46-33(24(6)48)39(55)41-23(5)34(50)45-32(22(4)8-2)40(56)47-19-11-14-30(47)37(53)42-28-13-10-9-12-27(28)35(51)44-31/h9-10,12-13,15-18,21-24,29-33,48-49H,7-8,11,14,19-20H2,1-6H3,(H,41,55)(H,42,53)(H,43,54)(H,44,51)(H,45,50)(H,46,52)/t21?,22-,23-,24+,29-,30-,31+,32-,33-/m0/s1
InChIKeyMIMIVDMPUMTORB-PXJAYGQUSA-N
MW777.92 g/mol
LogP1.11
Rot. Bonds7

About (4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone

(4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone (PubChem CID 139586550) has the molecular formula C40H55N7O9 and a molecular weight of 777.92 g/mol. Its IUPAC name is (4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone.

Molecular Properties

Compound Name(4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone
PubChem CID139586550
Molecular FormulaC40H55N7O9
Molecular Weight777.92 g/mol
Exact Mass777.41
IUPAC Name(4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone
SMILESCCC(C)[C@H]1NC(=O)c2ccccc2NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C40H55N7O9/c1-7-21(3)31-38(54)43-29(20-25-15-17-26(49)18-16-25)36(52)46-33(24(6)48)39(55)41-23(5)34(50)45-32(22(4)8-2)40(56)47-19-11-14-30(47)37(53)42-28-13-10-9-12-27(28)35(51)44-31/h9-10,12-13,15-18,21-24,29-33,48-49H,7-8,11,14,19-20H2,1-6H3,(H,41,55)(H,42,53)(H,43,54)(H,44,51)(H,45,50)(H,46,52)/t21?,22-,23-,24+,29-,30-,31+,32-,33-/m0/s1
InChIKeyMIMIVDMPUMTORB-PXJAYGQUSA-N
XLogP1.11
TPSA235.37 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.92
LogP ≤ 51.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone with MolForge

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Related Compounds

10,22-di(butan-2-yl)-16-(1-hydroxyethyl)-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone
CID 78128187
3-butan-2-yl-12-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-6-methyl-21-(2-methylsulfinylethyl)-9-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 163004895
18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 163107808
(3S,9S,12S,15S,21S,27S,30S,33S,36R,39S)-33-benzyl-9,36-di(butan-2-yl)-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-30-propan-2-yl-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 141291160
(3S,9S,12S,15S,18S,21S,24S,27R,30S)-24-benzyl-15,18-bis[(2S)-butan-2-yl]-27-[(4-hydroxyphenyl)methyl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 10748616
(3S,12S,15S,21S,24S,27S)-12-benzyl-21-[(1S)-1-hydroxyethyl]-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone
CID 162853382
(3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone
CID 162990170
(3S,6S,9S,12S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 11239323
(3S,9R,12S,15S,21S,27R,30R,33R,36S)-33-benzyl-36-[(2R)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-9,30-di(propan-2-yl)-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 102352520
(3S,9S,12S,18S,21S,27S,30S,33S,36S)-33-benzyl-9-[(2S)-butan-2-yl]-27-(hydroxymethyl)-30-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-1,7,10,16,19,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.021,25]nonatriacontane-2,8,11,17,20,26,29,32,35-nonone
CID 10557956
(3S,9S,12S,15S,18R,21S,24S)-12,15-bis[(1S)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3,21-dimethyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 162999804
2-[27-benzyl-12-butan-2-yl-21-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontan-24-yl]acetamide
CID 72964787

Frequently Asked Questions

What is the IUPAC name of (4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone?
The IUPAC name of (4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone (CID 139586550) is (4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone.
What is the SMILES notation for (4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone?
The canonical SMILES for (4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone is CCC(C)[C@H]1NC(=O)c2ccccc2NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of (4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone?
The InChIKey is MIMIVDMPUMTORB-PXJAYGQUSA-N. The full InChI is InChI=1S/C40H55N7O9/c1-7-21(3)31-38(54)43-29(20-25-15-17-26(49)18-16-25)36(52)46-33(24(6)48)39(55)41-23(5)34(50)45-32(22(4)8-2)40(56)47-19-11-14-30(47)37(53)42-28-13-10-9-12-27(28)35(51)44-31/h9-10,12-13,15-18,21-24,29-33,48-49H,7-8,11,14,19-20H2,1-6H3,(H,41,55)(H,42,53)(H,43,54)(H,44,51)(H,45,50)(H,46,52)/t21?,22-,23-,24+,29-,30-,31+,32-,33-/m0/s1.
What are the key properties of (4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone?
(4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone has a molecular weight of 777.92 g/mol, XLogP of 1.11, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone is sourced from PubChem (CID 139586550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).