CID 59862163

C53H70BrN2O12 — CID 59862163

IUPAC—

SMILESC=C1C[C@@H]2C[C@@H]3C[CH]C[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/c4coc(C[C@]5(O)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O5)n4)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C

InChIInChI=1S/C53H70BrN2O12/c1-32(19-20-38(60-6)14-11-21-54)24-44(57)47-27-42(61-7)28-53(59,68-47)29-49-55-37(30-62-49)25-34(3)51-36(5)52-35(4)45(66-51)15-10-17-48-56-43(31-63-48)46-16-8-12-40(65-46)26-41-23-33(2)22-39(64-41)13-9-18-50(58)67-52/h8-11,17-21,24-25,30-31,35-36,38-42,44-47,51-52,57,59H,2,12-16,22-23,26-29H2,1,3-7H3/b17-10+,18-9-,20-19+,21-11+,32-24+,34-25+/t35-,36-,38+,39-,40-,41+,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1

InChIKeyIRTNHPJVPKVMDJ-VHYZXWCHSA-N

MW1007.05 g/mol

LogP9.60

Rot. Bonds12

About CID 59862163

CID 59862163 (PubChem CID 59862163) has the molecular formula C53H70BrN2O12 and a molecular weight of 1007.05 g/mol.

Molecular Properties

Compound Name	CID 59862163
PubChem CID	59862163
Molecular Formula	C53H70BrN2O12
Molecular Weight	1007.05 g/mol
Exact Mass	1005.41
IUPAC Name	—
SMILES	C=C1C[C@@H]2C[C@@H]3C[CH]C[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/c4coc(C[C@]5(O)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O5)n4)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C
InChI	InChI=1S/C53H70BrN2O12/c1-32(19-20-38(60-6)14-11-21-54)24-44(57)47-27-42(61-7)28-53(59,68-47)29-49-55-37(30-62-49)25-34(3)51-36(5)52-35(4)45(66-51)15-10-17-48-56-43(31-63-48)46-16-8-12-40(65-46)26-41-23-33(2)22-39(64-41)13-9-18-50(58)67-52/h8-11,17-21,24-25,30-31,35-36,38-42,44-47,51-52,57,59H,2,12-16,22-23,26-29H2,1,3-7H3/b17-10+,18-9-,20-19+,21-11+,32-24+,34-25+/t35-,36-,38+,39-,40-,41+,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1
InChIKey	IRTNHPJVPKVMDJ-VHYZXWCHSA-N
XLogP	9.60
TPSA	174.20 Å²
H-Bond Donors	2
H-Bond Acceptors	14
Rotatable Bonds	12
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.05
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 59862163?

The IUPAC name of CID 59862163 (CID 59862163) is not available.

What is the SMILES notation for CID 59862163?

The canonical SMILES for CID 59862163 is C=C1C[C@@H]2C[C@@H]3C[CH]C[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/c4coc(C[C@]5(O)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O5)n4)[C@H](C)[C@@H](OC(=O)/C=C\C[C@@H](C1)O2)[C@H]3C.

What is the InChIKey of CID 59862163?

The InChIKey is IRTNHPJVPKVMDJ-VHYZXWCHSA-N. The full InChI is InChI=1S/C53H70BrN2O12/c1-32(19-20-38(60-6)14-11-21-54)24-44(57)47-27-42(61-7)28-53(59,68-47)29-49-55-37(30-62-49)25-34(3)51-36(5)52-35(4)45(66-51)15-10-17-48-56-43(31-63-48)46-16-8-12-40(65-46)26-41-23-33(2)22-39(64-41)13-9-18-50(58)67-52/h8-11,17-21,24-25,30-31,35-36,38-42,44-47,51-52,57,59H,2,12-16,22-23,26-29H2,1,3-7H3/b17-10+,18-9-,20-19+,21-11+,32-24+,34-25+/t35-,36-,38+,39-,40-,41+,42+,44+,45+,46+,47+,51-,52-,53-/m0/s1.

What are the key properties of CID 59862163?

CID 59862163 has a molecular weight of 1007.05 g/mol, XLogP of 9.60, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59862163 is sourced from PubChem (CID 59862163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).