(4R,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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

C37H46N8O6S2 — CID 163057241

IUPAC(4R,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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
SMILESCCC(C)[C@@H]1NC(=O)C2N=C(O[C@@H]2C)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)c2csc(n2)[C@@H](C)NC1=O
InChIInChI=1S/C37H46N8O6S2/c1-8-18(4)27-31(47)38-19(5)36-40-24(15-52-36)34-44-28(20(6)50-34)32(48)42-26(17(2)3)30(46)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)35-45-29(21(7)51-35)33(49)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,47)(H,39,46)(H,42,48)(H,43,49)/t18?,19-,20-,21-,23-,26+,27+,28+,29?/m1/s1
InChIKeyDRJVTLQXRKTYRY-IQTRVLSKSA-N
MW762.96 g/mol
LogP3.63
Rot. Bonds5

About (4R,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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 163057241) has the molecular formula C37H46N8O6S2 and a molecular weight of 762.96 g/mol. Its IUPAC name is (4R,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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 CID163057241
Molecular FormulaC37H46N8O6S2
Molecular Weight762.96 g/mol
Exact Mass762.30
IUPAC Name(4R,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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
SMILESCCC(C)[C@@H]1NC(=O)C2N=C(O[C@@H]2C)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)c2csc(n2)[C@@H](C)NC1=O
InChIInChI=1S/C37H46N8O6S2/c1-8-18(4)27-31(47)38-19(5)36-40-24(15-52-36)34-44-28(20(6)50-34)32(48)42-26(17(2)3)30(46)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)35-45-29(21(7)51-35)33(49)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,47)(H,39,46)(H,42,48)(H,43,49)/t18?,19-,20-,21-,23-,26+,27+,28+,29?/m1/s1
InChIKeyDRJVTLQXRKTYRY-IQTRVLSKSA-N
XLogP3.63
TPSA185.36 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (4R,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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 163057241) is (4R,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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 CCC(C)[C@@H]1NC(=O)C2N=C(O[C@@H]2C)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(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,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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 DRJVTLQXRKTYRY-IQTRVLSKSA-N. The full InChI is InChI=1S/C37H46N8O6S2/c1-8-18(4)27-31(47)38-19(5)36-40-24(15-52-36)34-44-28(20(6)50-34)32(48)42-26(17(2)3)30(46)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)35-45-29(21(7)51-35)33(49)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,47)(H,39,46)(H,42,48)(H,43,49)/t18?,19-,20-,21-,23-,26+,27+,28+,29?/m1/s1.
What are the key properties of (4R,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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 762.96 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S,11R,18R,19S,22S,25R)-25-benzyl-8-butan-2-yl-4,11,18-trimethyl-22-propan-2-yl-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 163057241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).