CID 58600678

C31H37BrN2O5 — CID 58600678

IUPAC—
SMILESC[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@@]32OCOC23COCO3)[C@@]2(C)Cc3cn(-c4ccc(Br)cc4)nc3C=C12
InChIInChI=1S/C31H37BrN2O5/c1-18-10-22-23-8-9-30(31(39-17-37-30)15-36-16-38-31)29(23,3)13-26(35)27(22)28(2)12-19-14-34(33-25(19)11-24(18)28)21-6-4-20(32)5-7-21/h4-7,11,14,18,22-23,26-27,35H,8-10,12-13,15-17H2,1-3H3/t18-,22-,23-,26-,27+,28-,29-,30+,31?/m0/s1
InChIKeySUUJZCFUSCKVOR-RKONYUGFSA-N
MW597.55 g/mol
LogP5.48
Rot. Bonds1

About CID 58600678

CID 58600678 (PubChem CID 58600678) has the molecular formula C31H37BrN2O5 and a molecular weight of 597.55 g/mol.

Molecular Properties

Compound NameCID 58600678
PubChem CID58600678
Molecular FormulaC31H37BrN2O5
Molecular Weight597.55 g/mol
Exact Mass596.19
IUPAC Name—
SMILESC[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@@]32OCOC23COCO3)[C@@]2(C)Cc3cn(-c4ccc(Br)cc4)nc3C=C12
InChIInChI=1S/C31H37BrN2O5/c1-18-10-22-23-8-9-30(31(39-17-37-30)15-36-16-38-31)29(23,3)13-26(35)27(22)28(2)12-19-14-34(33-25(19)11-24(18)28)21-6-4-20(32)5-7-21/h4-7,11,14,18,22-23,26-27,35H,8-10,12-13,15-17H2,1-3H3/t18-,22-,23-,26-,27+,28-,29-,30+,31?/m0/s1
InChIKeySUUJZCFUSCKVOR-RKONYUGFSA-N
XLogP5.48
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 58600678?
The IUPAC name of CID 58600678 (CID 58600678) is not available.
What is the SMILES notation for CID 58600678?
The canonical SMILES for CID 58600678 is C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@@]32OCOC23COCO3)[C@@]2(C)Cc3cn(-c4ccc(Br)cc4)nc3C=C12.
What is the InChIKey of CID 58600678?
The InChIKey is SUUJZCFUSCKVOR-RKONYUGFSA-N. The full InChI is InChI=1S/C31H37BrN2O5/c1-18-10-22-23-8-9-30(31(39-17-37-30)15-36-16-38-31)29(23,3)13-26(35)27(22)28(2)12-19-14-34(33-25(19)11-24(18)28)21-6-4-20(32)5-7-21/h4-7,11,14,18,22-23,26-27,35H,8-10,12-13,15-17H2,1-3H3/t18-,22-,23-,26-,27+,28-,29-,30+,31?/m0/s1.
What are the key properties of CID 58600678?
CID 58600678 has a molecular weight of 597.55 g/mol, XLogP of 5.48, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58600678 is sourced from PubChem (CID 58600678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).