(20R,23R)-20-[(2S)-butan-2-yl]-12,29-dimethyl-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

C37H36N8O7S — CID 44569203

IUPAC(20R,23R)-20-[(2S)-butan-2-yl]-12,29-dimethyl-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)-c2nc1oc2C
InChIInChI=1S/C37H36N8O7S/c1-8-17(4)25-31(47)41-24(16(2)3)30(46)38-18(5)33-43-26(19(6)50-33)35-39-22(14-49-35)37-40-23(15-53-37)34-44-27(20(7)51-34)36-45-28(32(48)42-25)29(52-36)21-12-10-9-11-13-21/h9-17,24-25H,5,8H2,1-4,6-7H3,(H,38,46)(H,41,47)(H,42,48)/t17-,24+,25+/m0/s1
InChIKeyQKNSOEFHJWCQAP-XNWMQKSCSA-N
MW736.81 g/mol
LogP6.43
Rot. Bonds4

About (20R,23R)-20-[(2S)-butan-2-yl]-12,29-dimethyl-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]-12,29-dimethyl-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 44569203) has the molecular formula C37H36N8O7S and a molecular weight of 736.81 g/mol. Its IUPAC name is (20R,23R)-20-[(2S)-butan-2-yl]-12,29-dimethyl-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]-12,29-dimethyl-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 CID44569203
Molecular FormulaC37H36N8O7S
Molecular Weight736.81 g/mol
Exact Mass736.24
IUPAC Name(20R,23R)-20-[(2S)-butan-2-yl]-12,29-dimethyl-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)-c2nc1oc2C
InChIInChI=1S/C37H36N8O7S/c1-8-17(4)25-31(47)41-24(16(2)3)30(46)38-18(5)33-43-26(19(6)50-33)35-39-22(14-49-35)37-40-23(15-53-37)34-44-27(20(7)51-34)36-45-28(32(48)42-25)29(52-36)21-12-10-9-11-13-21/h9-17,24-25H,5,8H2,1-4,6-7H3,(H,38,46)(H,41,47)(H,42,48)/t17-,24+,25+/m0/s1
InChIKeyQKNSOEFHJWCQAP-XNWMQKSCSA-N
XLogP6.43
TPSA204.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.81
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze (20R,23R)-20-[(2S)-butan-2-yl]-12,29-dimethyl-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]-12,29-dimethyl-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]-12,29-dimethyl-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 44569203) is (20R,23R)-20-[(2S)-butan-2-yl]-12,29-dimethyl-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]-12,29-dimethyl-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]-12,29-dimethyl-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)-c2nc1oc2C.
What is the InChIKey of (20R,23R)-20-[(2S)-butan-2-yl]-12,29-dimethyl-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 QKNSOEFHJWCQAP-XNWMQKSCSA-N. The full InChI is InChI=1S/C37H36N8O7S/c1-8-17(4)25-31(47)41-24(16(2)3)30(46)38-18(5)33-43-26(19(6)50-33)35-39-22(14-49-35)37-40-23(15-53-37)34-44-27(20(7)51-34)36-45-28(32(48)42-25)29(52-36)21-12-10-9-11-13-21/h9-17,24-25H,5,8H2,1-4,6-7H3,(H,38,46)(H,41,47)(H,42,48)/t17-,24+,25+/m0/s1.
What are the key properties of (20R,23R)-20-[(2S)-butan-2-yl]-12,29-dimethyl-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]-12,29-dimethyl-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 736.81 g/mol, XLogP of 6.43, 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]-12,29-dimethyl-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 44569203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).