(2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone

C32H43N5O6 — CID 130196070

IUPAC(2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1OC(=O)CCC(O)CC/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C32H43N5O6/c1-19(2)29-31(41)34-21(4)32(42)37-17-7-10-26(36-37)30(40)33-20(3)25-15-13-23-12-11-22(18-27(23)35-25)8-5-6-9-24(38)14-16-28(39)43-29/h5,8,11-13,15,18-21,24,26,29,36,38H,6-7,9-10,14,16-17H2,1-4H3,(H,33,40)(H,34,41)/b8-5+/t20-,21+,24?,26+,29+/m1/s1
InChIKeySBQJMEFFWMAILI-KIABFDMLSA-N
MW593.73 g/mol
LogP2.93
Rot. Bonds1

About (2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone (PubChem CID 130196070) has the molecular formula C32H43N5O6 and a molecular weight of 593.73 g/mol. Its IUPAC name is (2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
PubChem CID130196070
Molecular FormulaC32H43N5O6
Molecular Weight593.73 g/mol
Exact Mass593.32
IUPAC Name(2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1OC(=O)CCC(O)CC/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C32H43N5O6/c1-19(2)29-31(41)34-21(4)32(42)37-17-7-10-26(36-37)30(40)33-20(3)25-15-13-23-12-11-22(18-27(23)35-25)8-5-6-9-24(38)14-16-28(39)43-29/h5,8,11-13,15,18-21,24,26,29,36,38H,6-7,9-10,14,16-17H2,1-4H3,(H,33,40)(H,34,41)/b8-5+/t20-,21+,24?,26+,29+/m1/s1
InChIKeySBQJMEFFWMAILI-KIABFDMLSA-N
XLogP2.93
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone with MolForge

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Related Compounds

tert-butyl (2R,5S,11S,14S,22E)-2,11-dimethyl-4,10,13,16-tetraoxo-14-propan-2-yl-15-oxa-3,9,12,19,30,33-hexazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-19-carboxylate
CID 129107009
(2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,18,20-trioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
CID 118176258
(2R,5S,11S,14S,22E)-2,11-dimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
CID 129106895
(2R,5S,11S,14S,19R,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
CID 138507276
(2R,5S,11S,14S,18E)-17,17-bis(hydroxymethyl)-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
CID 118175847
(2'R,5'S,11'S,18'E)-2,2,2',11'-tetramethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
CID 129107077
(5S,11S,14R,18E)-2,11-dimethyl-14-propan-2-yl-15-oxa-2,3,9,12,26,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
CID 170591146
(2R,18E)-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-thiane]-4,10,13,16-tetrone
CID 134235330
(2'R,5'S,11'S,14'S,18'Z)-2',11'-dimethyl-14'-propan-2-ylspiro[1,3-dioxane-5,17'-15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene]-4',10',13',16'-tetrone
CID 72702968
(2R,5S,11S,14S,18E)-2,11-dimethyl-1',1'-dioxo-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,4'-thiane]-4,10,13,16-tetrone
CID 118175839
(2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,2'-oxane]-4,10,13,16-tetrone
CID 72703155
(2R,5S,11S,14S,18Z)-2,11-dimethyl-14-propan-2-ylspiro[15-oxa-3,9,12,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,3'-oxolane]-4,10,13,16-tetrone
CID 72704609

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone (CID 130196070) is (2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone is CC(C)[C@@H]1OC(=O)CCC(O)CC/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone?
The InChIKey is SBQJMEFFWMAILI-KIABFDMLSA-N. The full InChI is InChI=1S/C32H43N5O6/c1-19(2)29-31(41)34-21(4)32(42)37-17-7-10-26(36-37)30(40)33-20(3)25-15-13-23-12-11-22(18-27(23)35-25)8-5-6-9-24(38)14-16-28(39)43-29/h5,8,11-13,15,18-21,24,26,29,36,38H,6-7,9-10,14,16-17H2,1-4H3,(H,33,40)(H,34,41)/b8-5+/t20-,21+,24?,26+,29+/m1/s1.
What are the key properties of (2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone has a molecular weight of 593.73 g/mol, XLogP of 2.93, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-15-oxa-3,9,12,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 130196070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).