(20R,23R)-20-[(2S)-butan-2-yl]-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

C34H32N8O7S — CID 44569204

IUPAC(20R,23R)-20-[(2S)-butan-2-yl]-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
SMILESCC[C@H](C)[C@H]1NC(=O)c2nc(oc2-c2ccccc2)-c2coc(n2)-c2csc(n2)-c2coc(n2)-c2coc(n2)CNC(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C34H32N8O7S/c1-5-17(4)25-29(44)40-24(16(2)3)28(43)35-11-23-36-19(12-46-23)31-38-21(14-48-31)34-39-22(15-50-34)32-37-20(13-47-32)33-42-26(30(45)41-25)27(49-33)18-9-7-6-8-10-18/h6-10,12-17,24-25H,5,11H2,1-4H3,(H,35,43)(H,40,44)(H,41,45)/t17-,24+,25+/m0/s1
InChIKeyQVODDQTULJYLIG-XNWMQKSCSA-N
MW696.75 g/mol
LogP5.35
Rot. Bonds4

About (20R,23R)-20-[(2S)-butan-2-yl]-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]-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 44569204) has the molecular formula C34H32N8O7S and a molecular weight of 696.75 g/mol. Its IUPAC name is (20R,23R)-20-[(2S)-butan-2-yl]-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]-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 CID44569204
Molecular FormulaC34H32N8O7S
Molecular Weight696.75 g/mol
Exact Mass696.21
IUPAC Name(20R,23R)-20-[(2S)-butan-2-yl]-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
SMILESCC[C@H](C)[C@H]1NC(=O)c2nc(oc2-c2ccccc2)-c2coc(n2)-c2csc(n2)-c2coc(n2)-c2coc(n2)CNC(=O)[C@@H](C(C)C)NC1=O
InChIInChI=1S/C34H32N8O7S/c1-5-17(4)25-29(44)40-24(16(2)3)28(43)35-11-23-36-19(12-46-23)31-38-21(14-48-31)34-39-22(15-50-34)32-37-20(13-47-32)33-42-26(30(45)41-25)27(49-33)18-9-7-6-8-10-18/h6-10,12-17,24-25H,5,11H2,1-4H3,(H,35,43)(H,40,44)(H,41,45)/t17-,24+,25+/m0/s1
InChIKeyQVODDQTULJYLIG-XNWMQKSCSA-N
XLogP5.35
TPSA204.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (20R,23R)-20-[(2S)-butan-2-yl]-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]-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]-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 44569204) is (20R,23R)-20-[(2S)-butan-2-yl]-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]-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]-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 CC[C@H](C)[C@H]1NC(=O)c2nc(oc2-c2ccccc2)-c2coc(n2)-c2csc(n2)-c2coc(n2)-c2coc(n2)CNC(=O)[C@@H](C(C)C)NC1=O.
What is the InChIKey of (20R,23R)-20-[(2S)-butan-2-yl]-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 QVODDQTULJYLIG-XNWMQKSCSA-N. The full InChI is InChI=1S/C34H32N8O7S/c1-5-17(4)25-29(44)40-24(16(2)3)28(43)35-11-23-36-19(12-46-23)31-38-21(14-48-31)34-39-22(15-50-34)32-37-20(13-47-32)33-42-26(30(45)41-25)27(49-33)18-9-7-6-8-10-18/h6-10,12-17,24-25H,5,11H2,1-4H3,(H,35,43)(H,40,44)(H,41,45)/t17-,24+,25+/m0/s1.
What are the key properties of (20R,23R)-20-[(2S)-butan-2-yl]-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]-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 696.75 g/mol, XLogP of 5.35, 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]-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 44569204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).