CID 138978003

C30H35NO8 — CID 138978003

IUPAC—
SMILESCCOC(=O)C1[C@]2(CN(C)[C@@]13C(=O)c1cccc4cccc3c14)C([C@@H]1COC(C)(C)O1)O[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C30H35NO8/c1-7-34-25(33)21-29(23(19-14-35-27(2,3)37-19)36-26-24(29)38-28(4,5)39-26)15-31(6)30(21)18-13-9-11-16-10-8-12-17(20(16)18)22(30)32/h8-13,19,21,23-24,26H,7,14-15H2,1-6H3/t19-,21?,23?,24+,26-,29+,30+/m0/s1
InChIKeyPYXUZLZZMIGKTL-SYWBFXBGSA-N
MW537.61 g/mol
LogP3.37
Rot. Bonds3

About CID 138978003

CID 138978003 (PubChem CID 138978003) has the molecular formula C30H35NO8 and a molecular weight of 537.61 g/mol.

Molecular Properties

Compound NameCID 138978003
PubChem CID138978003
Molecular FormulaC30H35NO8
Molecular Weight537.61 g/mol
Exact Mass537.24
IUPAC Name—
SMILESCCOC(=O)C1[C@]2(CN(C)[C@@]13C(=O)c1cccc4cccc3c14)C([C@@H]1COC(C)(C)O1)O[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C30H35NO8/c1-7-34-25(33)21-29(23(19-14-35-27(2,3)37-19)36-26-24(29)38-28(4,5)39-26)15-31(6)30(21)18-13-9-11-16-10-8-12-17(20(16)18)22(30)32/h8-13,19,21,23-24,26H,7,14-15H2,1-6H3/t19-,21?,23?,24+,26-,29+,30+/m0/s1
InChIKeyPYXUZLZZMIGKTL-SYWBFXBGSA-N
XLogP3.37
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 138978003?
The IUPAC name of CID 138978003 (CID 138978003) is not available.
What is the SMILES notation for CID 138978003?
The canonical SMILES for CID 138978003 is CCOC(=O)C1[C@]2(CN(C)[C@@]13C(=O)c1cccc4cccc3c14)C([C@@H]1COC(C)(C)O1)O[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of CID 138978003?
The InChIKey is PYXUZLZZMIGKTL-SYWBFXBGSA-N. The full InChI is InChI=1S/C30H35NO8/c1-7-34-25(33)21-29(23(19-14-35-27(2,3)37-19)36-26-24(29)38-28(4,5)39-26)15-31(6)30(21)18-13-9-11-16-10-8-12-17(20(16)18)22(30)32/h8-13,19,21,23-24,26H,7,14-15H2,1-6H3/t19-,21?,23?,24+,26-,29+,30+/m0/s1.
What are the key properties of CID 138978003?
CID 138978003 has a molecular weight of 537.61 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138978003 is sourced from PubChem (CID 138978003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).