(1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone

C32H44N6O7 — CID 135115663

IUPAC(1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone
SMILESCC(=O)N1CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@H]2CCO[C@H](C1)[C@H]2O
InChIInChI=1S/C32H44N6O7/c1-18(2)13-24-30(42)35-23-10-12-45-27(29(23)41)16-37(19(3)39)17-28(40)34-25(14-20-15-33-22-8-5-4-7-21(20)22)32(44)38-11-6-9-26(38)31(43)36-24/h4-5,7-8,15,18,23-27,29,33,41H,6,9-14,16-17H2,1-3H3,(H,34,40)(H,35,42)(H,36,43)/t23-,24+,25+,26+,27+,29-/m0/s1
InChIKeyGVFRWOVIVZSOPZ-MSDMEXNYSA-N
MW624.74 g/mol
LogP0.21
Rot. Bonds4

About (1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone

(1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone (PubChem CID 135115663) has the molecular formula C32H44N6O7 and a molecular weight of 624.74 g/mol. Its IUPAC name is (1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone.

Molecular Properties

Compound Name(1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone
PubChem CID135115663
Molecular FormulaC32H44N6O7
Molecular Weight624.74 g/mol
Exact Mass624.33
IUPAC Name(1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone
SMILESCC(=O)N1CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@H]2CCO[C@H](C1)[C@H]2O
InChIInChI=1S/C32H44N6O7/c1-18(2)13-24-30(42)35-23-10-12-45-27(29(23)41)16-37(19(3)39)17-28(40)34-25(14-20-15-33-22-8-5-4-7-21(20)22)32(44)38-11-6-9-26(38)31(43)36-24/h4-5,7-8,15,18,23-27,29,33,41H,6,9-14,16-17H2,1-3H3,(H,34,40)(H,35,42)(H,36,43)/t23-,24+,25+,26+,27+,29-/m0/s1
InChIKeyGVFRWOVIVZSOPZ-MSDMEXNYSA-N
XLogP0.21
TPSA173.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone with MolForge

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Related Compounds

(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
tert-butyl 2-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-12-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate
CID 10794174
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
5-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]pentanoic acid
CID 10746849
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[(2S)-5-oxopyrrolidine-2-carbonyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135103152
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
(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
18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-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 78408128
(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-(pyridine-3-carbonyl)-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone
CID 135107492
(3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 25141118
(3S,6S,12S,15S,21S,24S,26S,29S)-3-benzyl-21-ethyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-26-(2-methylpropyl)-1,4,10,13,19,22,25,27-octazatetracyclo[27.3.0.06,10.015,19]dotriacontane-2,5,11,14,20,23,28-heptone
CID 102105931

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone?
The IUPAC name of (1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone (CID 135115663) is (1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone.
What is the SMILES notation for (1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone?
The canonical SMILES for (1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone is CC(=O)N1CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CC(C)C)C(=O)N[C@H]2CCO[C@H](C1)[C@H]2O.
What is the InChIKey of (1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone?
The InChIKey is GVFRWOVIVZSOPZ-MSDMEXNYSA-N. The full InChI is InChI=1S/C32H44N6O7/c1-18(2)13-24-30(42)35-23-10-12-45-27(29(23)41)16-37(19(3)39)17-28(40)34-25(14-20-15-33-22-8-5-4-7-21(20)22)32(44)38-11-6-9-26(38)31(43)36-24/h4-5,7-8,15,18,23-27,29,33,41H,6,9-14,16-17H2,1-3H3,(H,34,40)(H,35,42)(H,36,43)/t23-,24+,25+,26+,27+,29-/m0/s1.
What are the key properties of (1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone?
(1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone has a molecular weight of 624.74 g/mol, XLogP of 0.21, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,13R,19R,23S)-17-acetyl-23-hydroxy-13-(1H-indol-3-ylmethyl)-4-(2-methylpropyl)-20-oxa-2,5,11,14,17-pentazatricyclo[17.3.1.07,11]tricosane-3,6,12,15-tetrone is sourced from PubChem (CID 135115663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).