(2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

C35H47N5O6 — CID 138507304

About (2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone

(2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone (PubChem CID 138507304) has the molecular formula C35H47N5O6 and a molecular weight of 633.79 g/mol. Its IUPAC name is (2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

Molecular Properties

• Compound Name: (2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
• PubChem CID: 138507304
• Molecular Formula: C35H47N5O6
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.35
• IUPAC Name: (2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
• SMILES: CC(C)C1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](CC2CCOCC2)NC1=O
• InChI: InChI=1S/C35H47N5O6/c1-21(2)30-31(41)37-29(20-24-13-17-45-18-14-24)32(42)40-16-6-7-27(39-40)33(43)46-22(3)26-11-10-25-9-8-23(19-28(25)36-26)12-15-35(4,5)34(44)38-30/h8-12,15,19,21-22,24,27,29-30,39H,6-7,13-14,16-18,20H2,1-5H3,(H,37,41)(H,38,44)/b15-12+/t22-,27+,29+,30?/m1/s1
• InChIKey: HXRKIGASKVGBPW-WHXSQOPFSA-N
• XLogP: 3.83
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The IUPAC name of (2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-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 138507304) is (2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone.

What is the SMILES notation for (2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The canonical SMILES for (2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is CC(C)C1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](CC2CCOCC2)NC1=O.

What is the InChIKey of (2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

The InChIKey is HXRKIGASKVGBPW-WHXSQOPFSA-N. The full InChI is InChI=1S/C35H47N5O6/c1-21(2)30-31(41)37-29(20-24-13-17-45-18-14-24)32(42)40-16-6-7-27(39-40)33(43)46-22(3)26-11-10-25-9-8-23(19-28(25)36-26)12-15-35(4,5)34(44)38-30/h8-12,15,19,21-22,24,27,29-30,39H,6-7,13-14,16-18,20H2,1-5H3,(H,37,41)(H,38,44)/b15-12+/t22-,27+,29+,30?/m1/s1.

What are the key properties of (2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone?

(2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone has a molecular weight of 633.79 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,11S,18E)-2,17,17-trimethyl-11-(oxan-4-ylmethyl)-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 138507304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).