CID 46216806

C37H48N3O11 — CID 46216806

IUPAC—
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C37H48N3O11/c1-18(2)9-24(38-35(44)51-20-14-36(3,4)40(45)37(5,6)15-20)33(42)39-31-22-13-26-25(49-17-50-26)12-21(22)29(30-23(31)16-48-34(30)43)19-10-27(46-7)32(41)28(11-19)47-8/h10-13,18,20,23-24,29-31,41H,9,14-17H2,1-8H3,(H,38,44)(H,39,42)/t23-,24-,29+,30-,31+/m0/s1
InChIKeyRREHMBROUCNCHB-MVPYWAIYSA-N
MW710.80 g/mol
LogP4.74
Rot. Bonds9

About CID 46216806

CID 46216806 (PubChem CID 46216806) has the molecular formula C37H48N3O11 and a molecular weight of 710.80 g/mol.

Molecular Properties

Compound NameCID 46216806
PubChem CID46216806
Molecular FormulaC37H48N3O11
Molecular Weight710.80 g/mol
Exact Mass710.33
IUPAC Name—
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C37H48N3O11/c1-18(2)9-24(38-35(44)51-20-14-36(3,4)40(45)37(5,6)15-20)33(42)39-31-22-13-26-25(49-17-50-26)12-21(22)29(30-23(31)16-48-34(30)43)19-10-27(46-7)32(41)28(11-19)47-8/h10-13,18,20,23-24,29-31,41H,9,14-17H2,1-8H3,(H,38,44)(H,39,42)/t23-,24-,29+,30-,31+/m0/s1
InChIKeyRREHMBROUCNCHB-MVPYWAIYSA-N
XLogP4.74
TPSA174.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of CID 46216806?
The IUPAC name of CID 46216806 (CID 46216806) is not available.
What is the SMILES notation for CID 46216806?
The canonical SMILES for CID 46216806 is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of CID 46216806?
The InChIKey is RREHMBROUCNCHB-MVPYWAIYSA-N. The full InChI is InChI=1S/C37H48N3O11/c1-18(2)9-24(38-35(44)51-20-14-36(3,4)40(45)37(5,6)15-20)33(42)39-31-22-13-26-25(49-17-50-26)12-21(22)29(30-23(31)16-48-34(30)43)19-10-27(46-7)32(41)28(11-19)47-8/h10-13,18,20,23-24,29-31,41H,9,14-17H2,1-8H3,(H,38,44)(H,39,42)/t23-,24-,29+,30-,31+/m0/s1.
What are the key properties of CID 46216806?
CID 46216806 has a molecular weight of 710.80 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46216806 is sourced from PubChem (CID 46216806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).