CID 59810022

C25H34N2O5 — CID 59810022

IUPAC—
SMILESCN(C)/N=C1\C[C@@]2(C)[C@@H](CC[C@@]23OCOC32COCO2)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12
InChIInChI=1S/C25H34N2O5/c1-22-9-7-17(28)11-16(22)5-6-18-19-8-10-24(25(32-15-30-24)13-29-14-31-25)23(19,2)12-20(21(18)22)26-27(3)4/h7,9,11,18-19,21H,5-6,8,10,12-15H2,1-4H3/b26-20+/t18-,19-,21+,22-,23-,24+,25?/m0/s1
InChIKeyPAXOEGKVJNPBQX-MLKIWOKFSA-N
MW442.56 g/mol
LogP3.27
Rot. Bonds1

About CID 59810022

CID 59810022 (PubChem CID 59810022) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol.

Molecular Properties

Compound NameCID 59810022
PubChem CID59810022
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name—
SMILESCN(C)/N=C1\C[C@@]2(C)[C@@H](CC[C@@]23OCOC32COCO2)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12
InChIInChI=1S/C25H34N2O5/c1-22-9-7-17(28)11-16(22)5-6-18-19-8-10-24(25(32-15-30-24)13-29-14-31-25)23(19,2)12-20(21(18)22)26-27(3)4/h7,9,11,18-19,21H,5-6,8,10,12-15H2,1-4H3/b26-20+/t18-,19-,21+,22-,23-,24+,25?/m0/s1
InChIKeyPAXOEGKVJNPBQX-MLKIWOKFSA-N
XLogP3.27
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 91307800
CID 91307800
CID 25422375
CID 25422375
(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
CID 70952181
CID 1268909
CID 1268909
CID 100852835
CID 100852835
CID 98657115
CID 98657115
SCHEMBL2077084
CID 59810282
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
CID 124898168
CID 124898168
(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124899356
17-(2,2-dihydroxyacetyl)-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 86210504

Frequently Asked Questions

What is the IUPAC name of CID 59810022?
The IUPAC name of CID 59810022 (CID 59810022) is not available.
What is the SMILES notation for CID 59810022?
The canonical SMILES for CID 59810022 is CN(C)/N=C1\C[C@@]2(C)[C@@H](CC[C@@]23OCOC32COCO2)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@H]12.
What is the InChIKey of CID 59810022?
The InChIKey is PAXOEGKVJNPBQX-MLKIWOKFSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-22-9-7-17(28)11-16(22)5-6-18-19-8-10-24(25(32-15-30-24)13-29-14-31-25)23(19,2)12-20(21(18)22)26-27(3)4/h7,9,11,18-19,21H,5-6,8,10,12-15H2,1-4H3/b26-20+/t18-,19-,21+,22-,23-,24+,25?/m0/s1.
What are the key properties of CID 59810022?
CID 59810022 has a molecular weight of 442.56 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59810022 is sourced from PubChem (CID 59810022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).