(2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone

C31H42N6O7S — CID 126630610

IUPAC(2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)CCCN(S(C)(=O)=O)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C31H42N6O7S/c1-19(2)28-29(39)32-20(3)30(40)37-16-6-8-25(35-37)31(41)44-21(4)24-13-12-23-11-10-22(18-26(23)33-24)14-17-36(45(5,42)43)15-7-9-27(38)34-28/h10-14,17-21,25,28,35H,6-9,15-16H2,1-5H3,(H,32,39)(H,34,38)/b17-14+/t20-,21+,25-,28-/m0/s1
InChIKeyXDTYRTOMAYTTOB-PUBUATMNSA-N
MW642.78 g/mol
LogP2.01
Rot. Bonds2

About (2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone (PubChem CID 126630610) has the molecular formula C31H42N6O7S and a molecular weight of 642.78 g/mol. Its IUPAC name is (2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone
PubChem CID126630610
Molecular FormulaC31H42N6O7S
Molecular Weight642.78 g/mol
Exact Mass642.28
IUPAC Name(2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)CCCN(S(C)(=O)=O)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C31H42N6O7S/c1-19(2)28-29(39)32-20(3)30(40)37-16-6-8-25(35-37)31(41)44-21(4)24-13-12-23-11-10-22(18-26(23)33-24)14-17-36(45(5,42)43)15-7-9-27(38)34-28/h10-14,17-21,25,28,35H,6-9,15-16H2,1-5H3,(H,32,39)(H,34,38)/b17-14+/t20-,21+,25-,28-/m0/s1
InChIKeyXDTYRTOMAYTTOB-PUBUATMNSA-N
XLogP2.01
TPSA167.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.78
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone (CID 126630610) is (2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)CCCN(S(C)(=O)=O)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone?
The InChIKey is XDTYRTOMAYTTOB-PUBUATMNSA-N. The full InChI is InChI=1S/C31H42N6O7S/c1-19(2)28-29(39)32-20(3)30(40)37-16-6-8-25(35-37)31(41)44-21(4)24-13-12-23-11-10-22(18-26(23)33-24)14-17-36(45(5,42)43)15-7-9-27(38)34-28/h10-14,17-21,25,28,35H,6-9,15-16H2,1-5H3,(H,32,39)(H,34,38)/b17-14+/t20-,21+,25-,28-/m0/s1.
What are the key properties of (2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone has a molecular weight of 642.78 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,21E)-2,11-dimethyl-20-methylsulfonyl-14-propan-2-yl-3-oxa-9,12,15,20,29,32-hexazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23(31),24,26(30),27-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 126630610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).