CID 87654094

C23H35NO6 — CID 87654094

IUPAC—
SMILESC[C@]12CCC3(CC1/C(=N\O)[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3
InChIInChI=1S/C23H35NO6/c1-20-7-8-22(27-9-10-28-22)13-16(20)18(24-26)19(25)17-14(20)3-5-21(2)15(17)4-6-23(21)29-11-12-30-23/h14-17,19,25-26H,3-13H2,1-2H3/b24-18+/t14-,15-,16?,17+,19-,20+,21-/m0/s1
InChIKeyKAESQYYIFVVQSA-IUXFHTENSA-N
MW421.53 g/mol
LogP2.93
Rot. Bonds

About CID 87654094

CID 87654094 (PubChem CID 87654094) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol.

Molecular Properties

Compound NameCID 87654094
PubChem CID87654094
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Name—
SMILESC[C@]12CCC3(CC1/C(=N\O)[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3
InChIInChI=1S/C23H35NO6/c1-20-7-8-22(27-9-10-28-22)13-16(20)18(24-26)19(25)17-14(20)3-5-21(2)15(17)4-6-23(21)29-11-12-30-23/h14-17,19,25-26H,3-13H2,1-2H3/b24-18+/t14-,15-,16?,17+,19-,20+,21-/m0/s1
InChIKeyKAESQYYIFVVQSA-IUXFHTENSA-N
XLogP2.93
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87654094?
The IUPAC name of CID 87654094 (CID 87654094) is not available.
What is the SMILES notation for CID 87654094?
The canonical SMILES for CID 87654094 is C[C@]12CCC3(CC1/C(=N\O)[C@@H](O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3.
What is the InChIKey of CID 87654094?
The InChIKey is KAESQYYIFVVQSA-IUXFHTENSA-N. The full InChI is InChI=1S/C23H35NO6/c1-20-7-8-22(27-9-10-28-22)13-16(20)18(24-26)19(25)17-14(20)3-5-21(2)15(17)4-6-23(21)29-11-12-30-23/h14-17,19,25-26H,3-13H2,1-2H3/b24-18+/t14-,15-,16?,17+,19-,20+,21-/m0/s1.
What are the key properties of CID 87654094?
CID 87654094 has a molecular weight of 421.53 g/mol, XLogP of 2.93, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87654094 is sourced from PubChem (CID 87654094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).