(5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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

C30H40N6O6 — CID 170386501

About (5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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

(5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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 (PubChem CID 170386501) has the molecular formula C30H40N6O6 and a molecular weight of 580.69 g/mol. Its IUPAC name is (5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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.

Molecular Properties

• Compound Name: (5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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
• PubChem CID: 170386501
• Molecular Formula: C30H40N6O6
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.30
• IUPAC Name: (5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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
• SMILES: COC[C@@]1(C)/C=C/c2ccc3ccc(nc3c2)N(C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC1=O
• InChI: InChI=1S/C30H40N6O6/c1-18(2)25-27(38)31-19(3)28(39)36-15-7-8-22(33-36)26(37)34-35(5)24-12-11-21-10-9-20(16-23(21)32-24)13-14-30(4,17-41-6)29(40)42-25/h9-14,16,18-19,22,25,33H,7-8,15,17H2,1-6H3,(H,31,38)(H,34,37)/b14-13+/t19-,22-,25-,30+/m0/s1
• InChIKey: VRQWCPWRNKEUTN-XHMLVTSXSA-N
• XLogP: 1.95
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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?

The IUPAC name of (5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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 170386501) is (5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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.

What is the SMILES notation for (5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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?

The canonical SMILES for (5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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 is COC[C@@]1(C)/C=C/c2ccc3ccc(nc3c2)N(C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)OC1=O.

What is the InChIKey of (5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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?

The InChIKey is VRQWCPWRNKEUTN-XHMLVTSXSA-N. The full InChI is InChI=1S/C30H40N6O6/c1-18(2)25-27(38)31-19(3)28(39)36-15-7-8-22(33-36)26(37)34-35(5)24-12-11-21-10-9-20(16-23(21)32-24)13-14-30(4,17-41-6)29(40)42-25/h9-14,16,18-19,22,25,33H,7-8,15,17H2,1-6H3,(H,31,38)(H,34,37)/b14-13+/t19-,22-,25-,30+/m0/s1.

What are the key properties of (5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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?

(5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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 has a molecular weight of 580.69 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,11S,14S,17R,18E)-17-(methoxymethyl)-2,11,17-trimethyl-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 is sourced from PubChem (CID 170386501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).