(2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone

C31H42N6O5 — CID 72694503

IUPAC(2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
SMILESCO[C@@H]1/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIInChI=1S/C31H42N6O5/c1-17(2)27-30(40)34-20(5)31(41)37-13-7-8-25(36-37)29(39)33-19(4)21-9-10-22-16-32-24(15-23(22)14-21)11-12-26(42-6)18(3)28(38)35-27/h9-12,14-20,25-27,36H,7-8,13H2,1-6H3,(H,33,39)(H,34,40)(H,35,38)/b12-11+/t18-,19-,20-,25+,26-,27+/m1/s1
InChIKeyOKCIGZJTNKBQSE-FBEJZNCUSA-N
MW578.71 g/mol
LogP2.23
Rot. Bonds2

About (2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone

(2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone (PubChem CID 72694503) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is (2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
PubChem CID72694503
Molecular FormulaC31H42N6O5
Molecular Weight578.71 g/mol
Exact Mass578.32
IUPAC Name(2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
SMILESCO[C@@H]1/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIInChI=1S/C31H42N6O5/c1-17(2)27-30(40)34-20(5)31(41)37-13-7-8-25(36-37)29(39)33-19(4)21-9-10-22-16-32-24(15-23(22)14-21)11-12-26(42-6)18(3)28(38)35-27/h9-12,14-20,25-27,36H,7-8,13H2,1-6H3,(H,33,39)(H,34,40)(H,35,38)/b12-11+/t18-,19-,20-,25+,26-,27+/m1/s1
InChIKeyOKCIGZJTNKBQSE-FBEJZNCUSA-N
XLogP2.23
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone with MolForge

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Related Compounds

(2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione
CID 123597188
20-methoxy-2,11,19-trimethyl-14-propan-2-yl-15,17-dioxa-3,9,12,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13-trione
CID 123215263
(2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 123574763
(2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 123342412
(2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-15-oxa-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione
CID 118175850
(2R,5S,11S,14S,17R)-2,11-dimethyl-14-propan-2-yl-17-propyl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
CID 123579424
(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 161141823
2,11-dimethyl-17-(3-oxobutyl)-14-propan-2-yl-15-oxa-3,9,12,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
CID 123835995
(2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 160503576
(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone
CID 159150458
(13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone
CID 130197617
(2R,5S,17R,18R,21E)-2,11,17-trimethyl-14-propan-2-yl-18-(2,2,2-trifluoroethoxy)-3,9,12,15,28-pentazatricyclo[21.3.1.15,9]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone
CID 126628606

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone (CID 72694503) is (2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone is CO[C@@H]1/C=C/c2cc3cc(ccc3cn2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C.
What is the InChIKey of (2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?
The InChIKey is OKCIGZJTNKBQSE-FBEJZNCUSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-17(2)27-30(40)34-20(5)31(41)37-13-7-8-25(36-37)29(39)33-19(4)21-9-10-22-16-32-24(15-23(22)14-21)11-12-26(42-6)18(3)28(38)35-27/h9-12,14-20,25-27,36H,7-8,13H2,1-6H3,(H,33,39)(H,34,40)(H,35,38)/b12-11+/t18-,19-,20-,25+,26-,27+/m1/s1.
What are the key properties of (2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone?
(2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone has a molecular weight of 578.71 g/mol, XLogP of 2.23, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72694503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).