13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one

C37H32BrCl2N5O5 — CID 123582130

About 13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one

13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one (PubChem CID 123582130) has the molecular formula C37H32BrCl2N5O5 and a molecular weight of 777.50 g/mol. Its IUPAC name is 13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one.

Molecular Properties

• Compound Name: 13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one
• PubChem CID: 123582130
• Molecular Formula: C37H32BrCl2N5O5
• Molecular Weight: 777.50 g/mol
• Exact Mass: 775.10
• IUPAC Name: 13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one
• SMILES: CC(C)C1NC(=O)C(N)Cc2cc(Br)c(O)c(c2)C2(C(C)C)c3cccc(c3O)-c3cccc4[nH]c(Cl)c(c34)-c3oc(nc3Cl)-c3nc1oc32
• InChI: InChI=1S/C37H32BrCl2N5O5/c1-14(2)26-35-44-27-31(50-35)37(15(3)4,20-11-16(12-21(38)29(20)47)13-22(41)34(48)43-26)19-9-5-8-18(28(19)46)17-7-6-10-23-24(17)25(32(39)42-23)30-33(40)45-36(27)49-30/h5-12,14-15,22,26,42,46-47H,13,41H2,1-4H3,(H,43,48)
• InChIKey: XLBNYUQHRJQYEC-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 163.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.50
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one?

The IUPAC name of 13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one (CID 123582130) is 13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one.

What is the SMILES notation for 13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one?

The canonical SMILES for 13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one is CC(C)C1NC(=O)C(N)Cc2cc(Br)c(O)c(c2)C2(C(C)C)c3cccc(c3O)-c3cccc4[nH]c(Cl)c(c34)-c3oc(nc3Cl)-c3nc1oc32.

What is the InChIKey of 13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one?

The InChIKey is XLBNYUQHRJQYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BrCl2N5O5/c1-14(2)26-35-44-27-31(50-35)37(15(3)4,20-11-16(12-21(38)29(20)47)13-22(41)34(48)43-26)19-9-5-8-18(28(19)46)17-7-6-10-23-24(17)25(32(39)42-23)30-33(40)45-36(27)49-30/h5-12,14-15,22,26,42,46-47H,13,41H2,1-4H3,(H,43,48).

What are the key properties of 13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one?

13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one has a molecular weight of 777.50 g/mol, XLogP of 8.63, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-amino-17-bromo-3,32-dichloro-18,34-dihydroxy-10,20-di(propan-2-yl)-8,37-dioxa-4,11,31,36-tetrazaoctacyclo[24.6.1.12,5.16,9.115,19.121,25.07,20.030,33]heptatriaconta-1(32),2,4,6,9(36),15(35),16,18,21,23,25(34),26(33),27,29-tetradecaen-12-one is sourced from PubChem (CID 123582130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).