(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

C23H29NO2 — CID 123444569

IUPAC(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
SMILESC=CC1C=C2C=C(N)CC[C@@H]2C2CC[C@@]3(C)C(CC[C@@]34C=CC(=O)O4)C12
InChIInChI=1S/C23H29NO2/c1-3-14-12-15-13-16(24)4-5-17(15)18-6-9-22(2)19(21(14)18)7-10-23(22)11-8-20(25)26-23/h3,8,11-14,17-19,21H,1,4-7,9-10,24H2,2H3/t14?,17-,18?,19?,21?,22-,23+/m0/s1
InChIKeyRLRZEYAFWRHRLV-SHWFBYHASA-N
MW351.49 g/mol
LogP4.28
Rot. Bonds1

About (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

(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 (PubChem CID 123444569) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123444569
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(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
SMILESC=CC1C=C2C=C(N)CC[C@@H]2C2CC[C@@]3(C)C(CC[C@@]34C=CC(=O)O4)C12
InChIInChI=1S/C23H29NO2/c1-3-14-12-15-13-16(24)4-5-17(15)18-6-9-22(2)19(21(14)18)7-10-23(22)11-8-20(25)26-23/h3,8,11-14,17-19,21H,1,4-7,9-10,24H2,2H3/t14?,17-,18?,19?,21?,22-,23+/m0/s1
InChIKeyRLRZEYAFWRHRLV-SHWFBYHASA-N
XLogP4.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(1'S,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'R)-18'-ethenyl-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-2,14'-dione
CID 123624735
(10R,13S,17R)-7-ethenyl-13-methyl-3-nitrosospiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,5'-2H-furan]
CID 91580887
CID 58115322
CID 58115322
(10R,13S,17R)-7,13-diethylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115342
(5R,10'R,14'S)-14'-ethyl-7'-hydroxyiminospiro[furan-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2-one
CID 158031618
(13S)-13-ethylspiro[1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 143827580
(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
(10'R,14'S)-14'-methylspiro[2H-furan-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-7'-one
CID 143827673
S-(10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-furan]-7-yl) ethanethioate
CID 14748916
(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
(5S,7'S,11'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109813

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC1C=C2C=C(N)CC[C@@H]2C2CC[C@@]3(C)C(CC[C@@]34C=CC(=O)O4)C12.
What is the InChIKey of (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?
The InChIKey is RLRZEYAFWRHRLV-SHWFBYHASA-N. The full InChI is InChI=1S/C23H29NO2/c1-3-14-12-15-13-16(24)4-5-17(15)18-6-9-22(2)19(21(14)18)7-10-23(22)11-8-20(25)26-23/h3,8,11-14,17-19,21H,1,4-7,9-10,24H2,2H3/t14?,17-,18?,19?,21?,22-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 351.49 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123444569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).