(2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione

C29H37N5O4 — CID 118545508

IUPAC(2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione
SMILESC=C1C/C=C/c2ccc3ccc(cc3n2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1
InChIInChI=1S/C29H37N5O4/c1-17(2)26-27(35)31-19(4)28(36)34-15-7-10-24(33-34)29(37)38-20(5)22-12-11-21-13-14-23(32-25(21)16-22)9-6-8-18(3)30-26/h6,9,11-14,16-17,19-20,24,26,30,33H,3,7-8,10,15H2,1-2,4-5H3,(H,31,35)/b9-6+/t19-,20+,24-,26-/m0/s1
InChIKeyIENPUVMAKDQLBG-SQXNIMLTSA-N
MW519.65 g/mol
LogP3.38
Rot. Bonds1

About (2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione

(2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione (PubChem CID 118545508) 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-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione
PubChem CID118545508
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-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione
SMILESC=C1C/C=C/c2ccc3ccc(cc3n2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1
InChIInChI=1S/C29H37N5O4/c1-17(2)26-27(35)31-19(4)28(36)34-15-7-10-24(33-34)29(37)38-20(5)22-12-11-21-13-14-23(32-25(21)16-22)9-6-8-18(3)30-26/h6,9,11-14,16-17,19-20,24,26,30,33H,3,7-8,10,15H2,1-2,4-5H3,(H,31,35)/b9-6+/t19-,20+,24-,26-/m0/s1
InChIKeyIENPUVMAKDQLBG-SQXNIMLTSA-N
XLogP3.38
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
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 ≤ 107

Analyze (2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-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-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione?
The IUPAC name of (2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione (CID 118545508) is (2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-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-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione?
The canonical SMILES for (2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione is C=C1C/C=C/c2ccc3ccc(cc3n2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1.
What is the InChIKey of (2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione?
The InChIKey is IENPUVMAKDQLBG-SQXNIMLTSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-17(2)26-27(35)31-19(4)28(36)34-15-7-10-24(33-34)29(37)38-20(5)22-12-11-21-13-14-23(32-25(21)16-22)9-6-8-18(3)30-26/h6,9,11-14,16-17,19-20,24,26,30,33H,3,7-8,10,15H2,1-2,4-5H3,(H,31,35)/b9-6+/t19-,20+,24-,26-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione?
(2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-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 7 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-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione is sourced from PubChem (CID 118545508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).