CID 58115322

C23H29NO2 — CID 58115322

IUPAC—
SMILES[H]/N=C1/C=C2[C@H](CC1)C1CC[C@@]3(C)C(CC[C@@]34C=CC(=O)O4)C1CC21CC1
InChIInChI=1S/C23H29NO2/c1-21-7-4-15-16-3-2-14(24)12-19(16)22(10-11-22)13-17(15)18(21)5-8-23(21)9-6-20(25)26-23/h6,9,12,15-18,24H,2-5,7-8,10-11,13H2,1H3/b24-14+/t15?,16-,17?,18?,21+,23-/m1/s1
InChIKeyBKYBAXFIOCBWGN-DLKBNKAASA-N
MW351.49 g/mol
LogP4.82
Rot. Bonds

About CID 58115322

CID 58115322 (PubChem CID 58115322) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol.

Molecular Properties

Compound NameCID 58115322
PubChem CID58115322
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name—
SMILES[H]/N=C1/C=C2[C@H](CC1)C1CC[C@@]3(C)C(CC[C@@]34C=CC(=O)O4)C1CC21CC1
InChIInChI=1S/C23H29NO2/c1-21-7-4-15-16-3-2-14(24)12-19(16)22(10-11-22)13-17(15)18(21)5-8-23(21)9-6-20(25)26-23/h6,9,12,15-18,24H,2-5,7-8,10-11,13H2,1H3/b24-14+/t15?,16-,17?,18?,21+,23-/m1/s1
InChIKeyBKYBAXFIOCBWGN-DLKBNKAASA-N
XLogP4.82
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(10R,13S,17R)-6-(hydroxymethyl)-3-imino-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one
CID 58115366
(10R,13S,17R)-13-ethyl-3-imino-6-methylidenespiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one
CID 58115340
but-1-ene;13-ethenyl-17-methylspiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-3-imine
CID 143827696
(10R,13S,17R)-7-cyclopropyl-13-ethyl-3-iminospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2'-one;hydrate
CID 158896777
CID 58109792
CID 58109792
(10R,13S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115335
(5S,7'S,17'R)-17'-(hydroxymethyl)-14'-imino-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2-one
CID 143827754
(10R,13S,17R)-3-amino-7-ethenyl-13-methylspiro[2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-furan]-2'-one
CID 123444569
7'-ethenyl-6'-methylspiro[cyclopropane-1,17'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-imine
CID 143827875
CID 172984538
CID 172984538
(3',7'-dimethyl-5-oxospiro[furan-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-ylidene)azanium
CID 143827729
13-methyl-3-oxospiro[1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,1'-cyclopropane]-17-carbonitrile
CID 90714263

Frequently Asked Questions

What is the IUPAC name of CID 58115322?
The IUPAC name of CID 58115322 (CID 58115322) is not available.
What is the SMILES notation for CID 58115322?
The canonical SMILES for CID 58115322 is [H]/N=C1/C=C2[C@H](CC1)C1CC[C@@]3(C)C(CC[C@@]34C=CC(=O)O4)C1CC21CC1.
What is the InChIKey of CID 58115322?
The InChIKey is BKYBAXFIOCBWGN-DLKBNKAASA-N. The full InChI is InChI=1S/C23H29NO2/c1-21-7-4-15-16-3-2-14(24)12-19(16)22(10-11-22)13-17(15)18(21)5-8-23(21)9-6-20(25)26-23/h6,9,12,15-18,24H,2-5,7-8,10-11,13H2,1H3/b24-14+/t15?,16-,17?,18?,21+,23-/m1/s1.
What are the key properties of CID 58115322?
CID 58115322 has a molecular weight of 351.49 g/mol, XLogP of 4.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58115322 is sourced from PubChem (CID 58115322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).