15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone

C38H46N4O8 — CID 5232256

IUPAC15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone
SMILESCCC(C)C1NC(=O)Cc2c(OC)ccc3c2Oc2c(ccc(OC)c2CNC(=O)C(C)NC(=O)C(Cc2ccc(O)cc2)NC1=O)C3(C)C
InChIInChI=1S/C38H46N4O8/c1-8-20(2)32-37(47)41-28(17-22-9-11-23(43)12-10-22)36(46)40-21(3)35(45)39-19-25-30(49-7)16-14-27-34(25)50-33-24(18-31(44)42-32)29(48-6)15-13-26(33)38(27,4)5/h9-16,20-21,28,32,43H,8,17-19H2,1-7H3,(H,39,45)(H,40,46)(H,41,47)(H,42,44)
InChIKeyOPZLOWGFYNIULT-UHFFFAOYSA-N
MW686.81 g/mol
LogP3.78
Rot. Bonds6

About 15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone

15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone (PubChem CID 5232256) has the molecular formula C38H46N4O8 and a molecular weight of 686.81 g/mol. Its IUPAC name is 15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone.

Molecular Properties

Compound Name15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone
PubChem CID5232256
Molecular FormulaC38H46N4O8
Molecular Weight686.81 g/mol
Exact Mass686.33
IUPAC Name15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone
SMILESCCC(C)C1NC(=O)Cc2c(OC)ccc3c2Oc2c(ccc(OC)c2CNC(=O)C(C)NC(=O)C(Cc2ccc(O)cc2)NC1=O)C3(C)C
InChIInChI=1S/C38H46N4O8/c1-8-20(2)32-37(47)41-28(17-22-9-11-23(43)12-10-22)36(46)40-21(3)35(45)39-19-25-30(49-7)16-14-27-34(25)50-33-24(18-31(44)42-32)29(48-6)15-13-26(33)38(27,4)5/h9-16,20-21,28,32,43H,8,17-19H2,1-7H3,(H,39,45)(H,40,46)(H,41,47)(H,42,44)
InChIKeyOPZLOWGFYNIULT-UHFFFAOYSA-N
XLogP3.78
TPSA164.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.81
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-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 177381681
(3S,6S,9S)-9-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853681
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S)-33-benzyl-21-[(2S)-butan-2-yl]-12,27-bis[(1R)-1-hydroxyethyl]-3,6,9,18,30-pentakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-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 177381679
(3S,6S,9S,12R,15S,18S)-3-[(4-hydroxyphenyl)methyl]-6,12,18-trimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 101086473
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795
3-butan-2-yl-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162815793
(6S,12S,15R,18S,21S)-12,18-bis[(2R)-butan-2-yl]-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163105268
(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
2-[(2S,5S,8S,14S)-14-[(1R)-1-hydroxyethyl]-5,8-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 11250382
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
(6S,9S,12S,15S,18S)-15-benzyl-6-[(2S)-butan-2-yl]-12-[(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 44584357
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

Frequently Asked Questions

What is the IUPAC name of 15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone?
The IUPAC name of 15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone (CID 5232256) is 15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone.
What is the SMILES notation for 15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone?
The canonical SMILES for 15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone is CCC(C)C1NC(=O)Cc2c(OC)ccc3c2Oc2c(ccc(OC)c2CNC(=O)C(C)NC(=O)C(Cc2ccc(O)cc2)NC1=O)C3(C)C.
What is the InChIKey of 15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone?
The InChIKey is OPZLOWGFYNIULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O8/c1-8-20(2)32-37(47)41-28(17-22-9-11-23(43)12-10-22)36(46)40-21(3)35(45)39-19-25-30(49-7)16-14-27-34(25)50-33-24(18-31(44)42-32)29(48-6)15-13-26(33)38(27,4)5/h9-16,20-21,28,32,43H,8,17-19H2,1-7H3,(H,39,45)(H,40,46)(H,41,47)(H,42,44).
What are the key properties of 15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone?
15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone has a molecular weight of 686.81 g/mol, XLogP of 3.78, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-butan-2-yl-12-[(4-hydroxyphenyl)methyl]-4,20-dimethoxy-9,27,27-trimethyl-25-oxa-7,10,13,16-tetrazatetracyclo[21.3.1.05,26.019,24]heptacosa-1(26),2,4,19,21,23-hexaene-8,11,14,17-tetrone is sourced from PubChem (CID 5232256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).