CID 59046488

C32H53N2O9Y- — CID 59046488

IUPAC—

SMILESCC[C@H]1OC(=O)[C-](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.[Y]

InChIInChI=1S/C32H53N2O9.Y/c1-13-23-32(9)26(33-30(38)43-32)19(5)24(35)16(2)15-31(8,39-12)27(20(6)25(36)21(7)28(37)41-23)42-29-18(4)22(34(10)11)14-17(3)40-29;/h16-20,22-23,26-27,29H,13-15H2,1-12H3,(H,33,38);/q-1;/t16-,17-,18-,19+,20+,22+,23-,26-,27-,29+,31-,32-;/m1./s1

InChIKeyFNWDTMASWZZPGV-NYTHKRINSA-N

MW698.69 g/mol

LogP3.71

Rot. Bonds5

About CID 59046488

CID 59046488 (PubChem CID 59046488) has the molecular formula C32H53N2O9Y- and a molecular weight of 698.69 g/mol.

Molecular Properties

Compound Name	CID 59046488
PubChem CID	59046488
Molecular Formula	C32H53N2O9Y-
Molecular Weight	698.69 g/mol
Exact Mass	698.28
IUPAC Name	—
SMILES	CC[C@H]1OC(=O)[C-](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.[Y]
InChI	InChI=1S/C32H53N2O9.Y/c1-13-23-32(9)26(33-30(38)43-32)19(5)24(35)16(2)15-31(8,39-12)27(20(6)25(36)21(7)28(37)41-23)42-29-18(4)22(34(10)11)14-17(3)40-29;/h16-20,22-23,26-27,29H,13-15H2,1-12H3,(H,33,38);/q-1;/t16-,17-,18-,19+,20+,22+,23-,26-,27-,29+,31-,32-;/m1./s1
InChIKey	FNWDTMASWZZPGV-NYTHKRINSA-N
XLogP	3.71
TPSA	129.70 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.69
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 59046488?

The IUPAC name of CID 59046488 (CID 59046488) is not available.

What is the SMILES notation for CID 59046488?

The canonical SMILES for CID 59046488 is CC[C@H]1OC(=O)[C-](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.[Y].

What is the InChIKey of CID 59046488?

The InChIKey is FNWDTMASWZZPGV-NYTHKRINSA-N. The full InChI is InChI=1S/C32H53N2O9.Y/c1-13-23-32(9)26(33-30(38)43-32)19(5)24(35)16(2)15-31(8,39-12)27(20(6)25(36)21(7)28(37)41-23)42-29-18(4)22(34(10)11)14-17(3)40-29;/h16-20,22-23,26-27,29H,13-15H2,1-12H3,(H,33,38);/q-1;/t16-,17-,18-,19+,20+,22+,23-,26-,27-,29+,31-,32-;/m1./s1.

What are the key properties of CID 59046488?

CID 59046488 has a molecular weight of 698.69 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59046488 is sourced from PubChem (CID 59046488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).