N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide

C37H51N7O7 — CID 170386807

About N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide

N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide (PubChem CID 170386807) has the molecular formula C37H51N7O7 and a molecular weight of 705.86 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide.

Molecular Properties

• Compound Name: N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide
• PubChem CID: 170386807
• Molecular Formula: C37H51N7O7
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.38
• IUPAC Name: N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide
• SMILES: CC(C)[C@@H]1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)N(C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](CCC(=O)NCC2CCOCC2)NC1=O
• InChI: InChI=1S/C37H51N7O7/c1-23(2)32-34(47)40-28(11-13-31(45)38-22-25-15-19-50-20-16-25)35(48)44-18-6-7-27(41-44)33(46)42-43(5)30-12-10-26-9-8-24(21-29(26)39-30)14-17-37(3,4)36(49)51-32/h8-10,12,14,17,21,23,25,27-28,32,41H,6-7,11,13,15-16,18-20,22H2,1-5H3,(H,38,45)(H,40,47)(H,42,46)/b17-14+/t27-,28-,32-/m0/s1
• InChIKey: SDPVUYQWSRPHOU-DMSNOGSHSA-N
• XLogP: 2.63
• TPSA: 171.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide?

The IUPAC name of N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide (CID 170386807) is N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide.

What is the SMILES notation for N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide?

The canonical SMILES for N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide is CC(C)[C@@H]1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)N(C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](CCC(=O)NCC2CCOCC2)NC1=O.

What is the InChIKey of N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide?

The InChIKey is SDPVUYQWSRPHOU-DMSNOGSHSA-N. The full InChI is InChI=1S/C37H51N7O7/c1-23(2)32-34(47)40-28(11-13-31(45)38-22-25-15-19-50-20-16-25)35(48)44-18-6-7-27(41-44)33(46)42-43(5)30-12-10-26-9-8-24(21-29(26)39-30)14-17-37(3,4)36(49)51-32/h8-10,12,14,17,21,23,25,27-28,32,41H,6-7,11,13,15-16,18-20,22H2,1-5H3,(H,38,45)(H,40,47)(H,42,46)/b17-14+/t27-,28-,32-/m0/s1.

What are the key properties of N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide?

N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide has a molecular weight of 705.86 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(oxan-4-ylmethyl)-3-[(5S,11S,14S,18E)-2,17,17-trimethyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]propanamide is sourced from PubChem (CID 170386807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).