(7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one

C23H30O2 — CID 59617825

IUPAC(7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
SMILESC=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34C=CCO4)[C@@H]21
InChIInChI=1S/C23H30O2/c1-3-15-13-16-14-17(24)5-6-18(16)19-7-10-22(2)20(21(15)19)8-11-23(22)9-4-12-25-23/h3-4,9,14-15,18-21H,1,5-8,10-13H2,2H3/t15-,18+,19-,20+,21-,22+,23+/m1/s1
InChIKeyHLAUTXJGHQLNRA-NLQREHEDSA-N
MW338.49 g/mol
LogP4.87
Rot. Bonds1

About (7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one

(7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one (PubChem CID 59617825) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one.

Molecular Properties

Compound Name(7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
PubChem CID59617825
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name(7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
SMILESC=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34C=CCO4)[C@@H]21
InChIInChI=1S/C23H30O2/c1-3-15-13-16-14-17(24)5-6-18(16)19-7-10-22(2)20(21(15)19)8-11-23(22)9-4-12-25-23/h3-4,9,14-15,18-21H,1,5-8,10-13H2,2H3/t15-,18+,19-,20+,21-,22+,23+/m1/s1
InChIKeyHLAUTXJGHQLNRA-NLQREHEDSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
The IUPAC name of (7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one (CID 59617825) is (7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one.
What is the SMILES notation for (7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
The canonical SMILES for (7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one is C=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34C=CCO4)[C@@H]21.
What is the InChIKey of (7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
The InChIKey is HLAUTXJGHQLNRA-NLQREHEDSA-N. The full InChI is InChI=1S/C23H30O2/c1-3-15-13-16-14-17(24)5-6-18(16)19-7-10-22(2)20(21(15)19)8-11-23(22)9-4-12-25-23/h3-4,9,14-15,18-21H,1,5-8,10-13H2,2H3/t15-,18+,19-,20+,21-,22+,23+/m1/s1.
What are the key properties of (7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
(7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one has a molecular weight of 338.49 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one is sourced from PubChem (CID 59617825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).