(4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone

C38H48N8O6S2 — CID 162998363

IUPAC(4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)c2csc(n2)[C@H](C)NC1=O
InChIInChI=1S/C38H48N8O6S2/c1-8-19(4)28-32(48)39-20(5)37-42-26(16-53-37)35-45-29(21(6)51-35)33(49)40-24(14-18(2)3)31(47)41-25(15-23-12-10-9-11-13-23)38-43-27(17-54-38)36-46-30(22(7)52-36)34(50)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,48)(H,40,49)(H,41,47)(H,44,50)/t19-,20-,21+,22+,24-,25+,28-,29-,30-/m0/s1
InChIKeyPLJBTZRDLFXOBO-YEXMQYPISA-N
MW776.99 g/mol
LogP4.02
Rot. Bonds6

About (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone

(4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone (PubChem CID 162998363) has the molecular formula C38H48N8O6S2 and a molecular weight of 776.99 g/mol. Its IUPAC name is (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone.

Molecular Properties

Compound Name(4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone
PubChem CID162998363
Molecular FormulaC38H48N8O6S2
Molecular Weight776.99 g/mol
Exact Mass776.31
IUPAC Name(4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)c2csc(n2)[C@H](C)NC1=O
InChIInChI=1S/C38H48N8O6S2/c1-8-19(4)28-32(48)39-20(5)37-42-26(16-53-37)35-45-29(21(6)51-35)33(49)40-24(14-18(2)3)31(47)41-25(15-23-12-10-9-11-13-23)38-43-27(17-54-38)36-46-30(22(7)52-36)34(50)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,48)(H,40,49)(H,41,47)(H,44,50)/t19-,20-,21+,22+,24-,25+,28-,29-,30-/m0/s1
InChIKeyPLJBTZRDLFXOBO-YEXMQYPISA-N
XLogP4.02
TPSA185.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.99
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone?
The IUPAC name of (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone (CID 162998363) is (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone.
What is the SMILES notation for (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone?
The canonical SMILES for (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone is CC[C@H](C)[C@@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)c2csc(n2)[C@H](C)NC1=O.
What is the InChIKey of (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone?
The InChIKey is PLJBTZRDLFXOBO-YEXMQYPISA-N. The full InChI is InChI=1S/C38H48N8O6S2/c1-8-19(4)28-32(48)39-20(5)37-42-26(16-53-37)35-45-29(21(6)51-35)33(49)40-24(14-18(2)3)31(47)41-25(15-23-12-10-9-11-13-23)38-43-27(17-54-38)36-46-30(22(7)52-36)34(50)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,48)(H,40,49)(H,41,47)(H,44,50)/t19-,20-,21+,22+,24-,25+,28-,29-,30-/m0/s1.
What are the key properties of (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone?
(4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone has a molecular weight of 776.99 g/mol, XLogP of 4.02, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,8S,11S,18R,19S,22S,25R)-25-benzyl-8-[(2S)-butan-2-yl]-4,11,18-trimethyl-22-(2-methylpropyl)-3,17-dioxa-13,27-dithia-7,10,21,24,29,30,31,32-octazapentacyclo[24.2.1.12,5.112,15.116,19]dotriaconta-1(28),2(32),12(31),14,16(30),26(29)-hexaene-6,9,20,23-tetrone is sourced from PubChem (CID 162998363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).