(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

C29H37N5O4 — CID 118175850

IUPAC(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
SMILESC=C1C/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)O1
InChIInChI=1S/C29H37N5O4/c1-17(2)26-28(36)32-20(5)29(37)34-13-7-10-25(33-34)27(35)31-19(4)21-11-12-22-16-30-24(15-23(22)14-21)9-6-8-18(3)38-26/h6,9,11-12,14-17,19-20,25-26,33H,3,7-8,10,13H2,1-2,4-5H3,(H,31,35)(H,32,36)/b9-6+/t19-,20+,25+,26+/m1/s1
InChIKeyQULBFGWOMZGAOP-ZLZBRENJSA-N
MW519.65 g/mol
LogP3.38
Rot. Bonds1

About (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

(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 (PubChem CID 118175850) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118175850
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name(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
SMILESC=C1C/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)O1
InChIInChI=1S/C29H37N5O4/c1-17(2)26-28(36)32-20(5)29(37)34-13-7-10-25(33-34)27(35)31-19(4)21-11-12-22-16-30-24(15-23(22)14-21)9-6-8-18(3)38-26/h6,9,11-12,14-17,19-20,25-26,33H,3,7-8,10,13H2,1-2,4-5H3,(H,31,35)(H,32,36)/b9-6+/t19-,20+,25+,26+/m1/s1
InChIKeyQULBFGWOMZGAOP-ZLZBRENJSA-N
XLogP3.38
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C/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)O1.
What is the InChIKey of (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?
The InChIKey is QULBFGWOMZGAOP-ZLZBRENJSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-17(2)26-28(36)32-20(5)29(37)34-13-7-10-25(33-34)27(35)31-19(4)21-11-12-22-16-30-24(15-23(22)14-21)9-6-8-18(3)38-26/h6,9,11-12,14-17,19-20,25-26,33H,3,7-8,10,13H2,1-2,4-5H3,(H,31,35)(H,32,36)/b9-6+/t19-,20+,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 519.65 g/mol, XLogP of 3.38, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118175850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).