(8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione

C50H58N2O4 — CID 139065402

IUPAC(8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccn3)C[C@@H]12.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccn3)C[C@@H]12
InChIInChI=1S/2C25H29NO2/c2*1-24-10-8-19(27)15-17(24)6-7-20-21(24)9-11-25(2)22(20)14-16(23(25)28)13-18-5-3-4-12-26-18/h2*3-5,12-13,15,20-22H,6-11,14H2,1-2H3/b2*16-13+/t2*20-,21+,22+,24+,25+/m11/s1
InChIKeyPPVVJZFXGCRQIV-CEWUGLFRSA-N
MW751.02 g/mol
LogP10.35
Rot. Bonds2

About (8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 139065402) has the molecular formula C50H58N2O4 and a molecular weight of 751.02 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID139065402
Molecular FormulaC50H58N2O4
Molecular Weight751.02 g/mol
Exact Mass750.44
IUPAC Name(8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccn3)C[C@@H]12.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccn3)C[C@@H]12
InChIInChI=1S/2C25H29NO2/c2*1-24-10-8-19(27)15-17(24)6-7-20-21(24)9-11-25(2)22(20)14-16(23(25)28)13-18-5-3-4-12-26-18/h2*3-5,12-13,15,20-22H,6-11,14H2,1-2H3/b2*16-13+/t2*20-,21+,22+,24+,25+/m11/s1
InChIKeyPPVVJZFXGCRQIV-CEWUGLFRSA-N
XLogP10.35
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.02
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 139065402) is (8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccn3)C[C@@H]12.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccn3)C[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is PPVVJZFXGCRQIV-CEWUGLFRSA-N. The full InChI is InChI=1S/2C25H29NO2/c2*1-24-10-8-19(27)15-17(24)6-7-20-21(24)9-11-25(2)22(20)14-16(23(25)28)13-18-5-3-4-12-26-18/h2*3-5,12-13,15,20-22H,6-11,14H2,1-2H3/b2*16-13+/t2*20-,21+,22+,24+,25+/m11/s1.
What are the key properties of (8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 751.02 g/mol, XLogP of 10.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,16E)-10,13-dimethyl-16-(pyridin-2-ylmethylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 139065402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).