CID 87709977

C23H35NO6 — CID 87709977

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-IQWJSYSYSA-N
MW421.53 g/mol
LogP2.93
Rot. Bonds

About CID 87709977

CID 87709977 (PubChem CID 87709977) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol.

Molecular Properties

Compound NameCID 87709977
PubChem CID87709977
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-IQWJSYSYSA-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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Frequently Asked Questions

What is the IUPAC name of CID 87709977?
The IUPAC name of CID 87709977 (CID 87709977) is not available.
What is the SMILES notation for CID 87709977?
The canonical SMILES for CID 87709977 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 87709977?
The InChIKey is KAESQYYIFVVQSA-IQWJSYSYSA-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 87709977?
CID 87709977 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 87709977 is sourced from PubChem (CID 87709977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).