CID 176800351

C30H46O11 — CID 176800351

IUPAC—
SMILESOC1[C@@H]2OC3(CCCCC3)COC2O[C@H](O[C@H]2OC3COC4(CCCCC4)O[C@H]3[C@@H]3OC4(CCCCC4)OC23)[C@@H]1O
InChIInChI=1S/C30H46O11/c31-19-20(32)25(36-26-22(19)38-28(17-33-26)10-4-1-5-11-28)37-27-24-23(40-30(41-24)14-8-3-9-15-30)21-18(35-27)16-34-29(39-21)12-6-2-7-13-29/h18-27,31-32H,1-17H2/t18?,19?,20-,21-,22+,23+,24?,25-,26?,27-/m1/s1
InChIKeyCKKTXVKHMWELHM-XBKSQDIYSA-N
MW582.69 g/mol
LogP2.77
Rot. Bonds2

About CID 176800351

CID 176800351 (PubChem CID 176800351) has the molecular formula C30H46O11 and a molecular weight of 582.69 g/mol.

Molecular Properties

Compound NameCID 176800351
PubChem CID176800351
Molecular FormulaC30H46O11
Molecular Weight582.69 g/mol
Exact Mass582.30
IUPAC Name—
SMILESOC1[C@@H]2OC3(CCCCC3)COC2O[C@H](O[C@H]2OC3COC4(CCCCC4)O[C@H]3[C@@H]3OC4(CCCCC4)OC23)[C@@H]1O
InChIInChI=1S/C30H46O11/c31-19-20(32)25(36-26-22(19)38-28(17-33-26)10-4-1-5-11-28)37-27-24-23(40-30(41-24)14-8-3-9-15-30)21-18(35-27)16-34-29(39-21)12-6-2-7-13-29/h18-27,31-32H,1-17H2/t18?,19?,20-,21-,22+,23+,24?,25-,26?,27-/m1/s1
InChIKeyCKKTXVKHMWELHM-XBKSQDIYSA-N
XLogP2.77
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of CID 176800351?
The IUPAC name of CID 176800351 (CID 176800351) is not available.
What is the SMILES notation for CID 176800351?
The canonical SMILES for CID 176800351 is OC1[C@@H]2OC3(CCCCC3)COC2O[C@H](O[C@H]2OC3COC4(CCCCC4)O[C@H]3[C@@H]3OC4(CCCCC4)OC23)[C@@H]1O.
What is the InChIKey of CID 176800351?
The InChIKey is CKKTXVKHMWELHM-XBKSQDIYSA-N. The full InChI is InChI=1S/C30H46O11/c31-19-20(32)25(36-26-22(19)38-28(17-33-26)10-4-1-5-11-28)37-27-24-23(40-30(41-24)14-8-3-9-15-30)21-18(35-27)16-34-29(39-21)12-6-2-7-13-29/h18-27,31-32H,1-17H2/t18?,19?,20-,21-,22+,23+,24?,25-,26?,27-/m1/s1.
What are the key properties of CID 176800351?
CID 176800351 has a molecular weight of 582.69 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176800351 is sourced from PubChem (CID 176800351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).