(20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione

C36H34N8O7S — CID 44569202

IUPAC(20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione
SMILESC=C1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)c2nc(oc2-c2ccccc2)-c2nc(oc2C)-c2csc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C36H34N8O7S/c1-7-17(4)25-30(46)41-24(16(2)3)29(45)37-18(5)32-38-21(13-48-32)33-39-22(14-49-33)36-40-23(15-52-36)34-43-26(19(6)50-34)35-44-27(31(47)42-25)28(51-35)20-11-9-8-10-12-20/h8-17,24-25H,5,7H2,1-4,6H3,(H,37,45)(H,41,46)(H,42,47)/t17-,24+,25+/m0/s1
InChIKeyNCWJACSBXMBEAH-XNWMQKSCSA-N
MW722.78 g/mol
LogP6.12
Rot. Bonds4

About (20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione

(20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione (PubChem CID 44569202) has the molecular formula C36H34N8O7S and a molecular weight of 722.78 g/mol. Its IUPAC name is (20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione.

Molecular Properties

Compound Name(20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione
PubChem CID44569202
Molecular FormulaC36H34N8O7S
Molecular Weight722.78 g/mol
Exact Mass722.23
IUPAC Name(20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione
SMILESC=C1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)c2nc(oc2-c2ccccc2)-c2nc(oc2C)-c2csc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C36H34N8O7S/c1-7-17(4)25-30(46)41-24(16(2)3)29(45)37-18(5)32-38-21(13-48-32)33-39-22(14-49-33)36-40-23(15-52-36)34-43-26(19(6)50-34)35-44-27(31(47)42-25)28(51-35)20-11-9-8-10-12-20/h8-17,24-25H,5,7H2,1-4,6H3,(H,37,45)(H,41,46)(H,42,47)/t17-,24+,25+/m0/s1
InChIKeyNCWJACSBXMBEAH-XNWMQKSCSA-N
XLogP6.12
TPSA204.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.78
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione?
The IUPAC name of (20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione (CID 44569202) is (20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione.
What is the SMILES notation for (20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione?
The canonical SMILES for (20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione is C=C1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)c2nc(oc2-c2ccccc2)-c2nc(oc2C)-c2csc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of (20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione?
The InChIKey is NCWJACSBXMBEAH-XNWMQKSCSA-N. The full InChI is InChI=1S/C36H34N8O7S/c1-7-17(4)25-30(46)41-24(16(2)3)29(45)37-18(5)32-38-21(13-48-32)33-39-22(14-49-33)36-40-23(15-52-36)34-43-26(19(6)50-34)35-44-27(31(47)42-25)28(51-35)20-11-9-8-10-12-20/h8-17,24-25H,5,7H2,1-4,6H3,(H,37,45)(H,41,46)(H,42,47)/t17-,24+,25+/m0/s1.
What are the key properties of (20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione?
(20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione has a molecular weight of 722.78 g/mol, XLogP of 6.12, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (20R,23R)-20-[(2S)-butan-2-yl]-12-methyl-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione is sourced from PubChem (CID 44569202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).