CID 144519404

C25H34O3 — CID 144519404

IUPAC—
SMILESC=C1CCC[C@]12CCC1C3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@@]12C)OCCO6
InChIInChI=1S/C25H34O3/c1-17-4-3-8-22(17)10-7-19-18-5-11-23-16-24(26-14-15-27-24)12-13-25(23,28-23)20(18)6-9-21(19,22)2/h6,18-19H,1,3-5,7-16H2,2H3/t18?,19?,21-,22-,23+,25+/m0/s1
InChIKeyCNNMLZBTSJVPCD-UBYZDEKRSA-N
MW382.54 g/mol
LogP5.30
Rot. Bonds

About CID 144519404

CID 144519404 (PubChem CID 144519404) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol.

Molecular Properties

Compound NameCID 144519404
PubChem CID144519404
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name—
SMILESC=C1CCC[C@]12CCC1C3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@@]12C)OCCO6
InChIInChI=1S/C25H34O3/c1-17-4-3-8-22(17)10-7-19-18-5-11-23-16-24(26-14-15-27-24)12-13-25(23,28-23)20(18)6-9-21(19,22)2/h6,18-19H,1,3-5,7-16H2,2H3/t18?,19?,21-,22-,23+,25+/m0/s1
InChIKeyCNNMLZBTSJVPCD-UBYZDEKRSA-N
XLogP5.30
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 59204340
CID 59204340
CID 88567010
CID 88567010
(1'R,5'S,6'R,13'R)-5'-methyl-6'-trimethylsilyloxyspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carbonitrile
CID 89398085
(1'R,5'S,9'S,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 87393646
methyl (1'S,5'S,6'R,9'S,10'S)-6'-acetyl-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-carboxylate
CID 54411971
ethane;(1'R,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-one
CID 145160695
(1'R,5'S,6'S,9'S,10'S,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 11450400
(1'S,5'S,6'R,9'R,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 54192588
(1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 91037506
(6'R)-6'-fluoro-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]
CID 11221329
CID 123309809
CID 123309809
(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 59780402

Frequently Asked Questions

What is the IUPAC name of CID 144519404?
The IUPAC name of CID 144519404 (CID 144519404) is not available.
What is the SMILES notation for CID 144519404?
The canonical SMILES for CID 144519404 is C=C1CCC[C@]12CCC1C3CC[C@@]45CC6(CC[C@@]4(O5)C3=CC[C@@]12C)OCCO6.
What is the InChIKey of CID 144519404?
The InChIKey is CNNMLZBTSJVPCD-UBYZDEKRSA-N. The full InChI is InChI=1S/C25H34O3/c1-17-4-3-8-22(17)10-7-19-18-5-11-23-16-24(26-14-15-27-24)12-13-25(23,28-23)20(18)6-9-21(19,22)2/h6,18-19H,1,3-5,7-16H2,2H3/t18?,19?,21-,22-,23+,25+/m0/s1.
What are the key properties of CID 144519404?
CID 144519404 has a molecular weight of 382.54 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144519404 is sourced from PubChem (CID 144519404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).