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

C21H28O2 — CID 59617820

IUPAC(8R,9S,10R,13S,14S,17R)-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@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CCO1
InChIInChI=1S/C21H28O2/c1-20-10-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-11-21(20)9-2-12-23-21/h2,9,13,16-19H,3-8,10-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyVXKBREQCYRAEHY-XUDSTZEESA-N
MW312.45 g/mol
LogP4.45
Rot. Bonds

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

(8R,9S,10R,13S,14S,17R)-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 59617820) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-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(8R,9S,10R,13S,14S,17R)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
PubChem CID59617820
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(8R,9S,10R,13S,14S,17R)-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@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CCO1
InChIInChI=1S/C21H28O2/c1-20-10-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-11-21(20)9-2-12-23-21/h2,9,13,16-19H,3-8,10-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
InChIKeyVXKBREQCYRAEHY-XUDSTZEESA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-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 (8R,9S,10R,13S,14S,17R)-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 (8R,9S,10R,13S,14S,17R)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one (CID 59617820) is (8R,9S,10R,13S,14S,17R)-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 (8R,9S,10R,13S,14S,17R)-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 (8R,9S,10R,13S,14S,17R)-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@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CCO1.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-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 VXKBREQCYRAEHY-XUDSTZEESA-N. The full InChI is InChI=1S/C21H28O2/c1-20-10-7-17-16-6-4-15(22)13-14(16)3-5-18(17)19(20)8-11-21(20)9-2-12-23-21/h2,9,13,16-19H,3-8,10-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one?
(8R,9S,10R,13S,14S,17R)-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 312.45 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-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 59617820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).