CID 91307800

C25H36O5 — CID 91307800

IUPAC—
SMILESCC.C[C@]12C=CCC=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21OCOC12COCO2
InChIInChI=1S/C23H30O5.C2H6/c1-20-9-4-3-5-15(20)6-7-16-17-8-10-22(21(17,2)11-18(24)19(16)20)23(28-14-26-22)12-25-13-27-23;1-2/h4-5,9,16-17,19H,3,6-8,10-14H2,1-2H3;1-2H3/t16-,17-,19+,20-,21-,22+,23?;/m0./s1
InChIKeyLLGISQXGSRTBBL-OKIHWRTMSA-N
MW416.56 g/mol
LogP4.76
Rot. Bonds

About CID 91307800

CID 91307800 (PubChem CID 91307800) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol.

Molecular Properties

Compound NameCID 91307800
PubChem CID91307800
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name—
SMILESCC.C[C@]12C=CCC=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21OCOC12COCO2
InChIInChI=1S/C23H30O5.C2H6/c1-20-9-4-3-5-15(20)6-7-16-17-8-10-22(21(17,2)11-18(24)19(16)20)23(28-14-26-22)12-25-13-27-23;1-2/h4-5,9,16-17,19H,3,6-8,10-14H2,1-2H3;1-2H3/t16-,17-,19+,20-,21-,22+,23?;/m0./s1
InChIKeyLLGISQXGSRTBBL-OKIHWRTMSA-N
XLogP4.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 1268909
(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725
(8'S,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
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SCHEMBL2077084
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CID 11812389
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2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
CID 154250262
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CID 155137459

Frequently Asked Questions

What is the IUPAC name of CID 91307800?
The IUPAC name of CID 91307800 (CID 91307800) is not available.
What is the SMILES notation for CID 91307800?
The canonical SMILES for CID 91307800 is CC.C[C@]12C=CCC=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21OCOC12COCO2.
What is the InChIKey of CID 91307800?
The InChIKey is LLGISQXGSRTBBL-OKIHWRTMSA-N. The full InChI is InChI=1S/C23H30O5.C2H6/c1-20-9-4-3-5-15(20)6-7-16-17-8-10-22(21(17,2)11-18(24)19(16)20)23(28-14-26-22)12-25-13-27-23;1-2/h4-5,9,16-17,19H,3,6-8,10-14H2,1-2H3;1-2H3/t16-,17-,19+,20-,21-,22+,23?;/m0./s1.
What are the key properties of CID 91307800?
CID 91307800 has a molecular weight of 416.56 g/mol, XLogP of 4.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91307800 is sourced from PubChem (CID 91307800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).