bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide)

C48H60N4O6 — CID 139201976

IUPACbis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide)
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.NC(=O)c1ccncc1.NC(=O)c1ccncc1
InChIInChI=1S/2C18H24O2.2C6H6N2O/c2*1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;2*7-6(9)5-1-3-8-4-2-5/h2*3,5,10,14-17,19-20H,2,4,6-9H2,1H3;2*1-4H,(H2,7,9)/t2*14-,15-,16+,17+,18+;;/m11../s1
InChIKeyKKJJWBKVQDUDLZ-CPYSULHQSA-N
MW789.03 g/mol
LogP7.58
Rot. Bonds2

About bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide)

bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide) (PubChem CID 139201976) has the molecular formula C48H60N4O6 and a molecular weight of 789.03 g/mol. Its IUPAC name is bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide).

Molecular Properties

Compound Namebis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide)
PubChem CID139201976
Molecular FormulaC48H60N4O6
Molecular Weight789.03 g/mol
Exact Mass788.45
IUPAC Namebis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide)
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.NC(=O)c1ccncc1.NC(=O)c1ccncc1
InChIInChI=1S/2C18H24O2.2C6H6N2O/c2*1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;2*7-6(9)5-1-3-8-4-2-5/h2*3,5,10,14-17,19-20H,2,4,6-9H2,1H3;2*1-4H,(H2,7,9)/t2*14-,15-,16+,17+,18+;;/m11../s1
InChIKeyKKJJWBKVQDUDLZ-CPYSULHQSA-N
XLogP7.58
TPSA192.88 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.03
LogP ≤ 57.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide)?
The IUPAC name of bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide) (CID 139201976) is bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide).
What is the SMILES notation for bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide)?
The canonical SMILES for bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide) is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.NC(=O)c1ccncc1.NC(=O)c1ccncc1.
What is the InChIKey of bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide)?
The InChIKey is KKJJWBKVQDUDLZ-CPYSULHQSA-N. The full InChI is InChI=1S/2C18H24O2.2C6H6N2O/c2*1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;2*7-6(9)5-1-3-8-4-2-5/h2*3,5,10,14-17,19-20H,2,4,6-9H2,1H3;2*1-4H,(H2,7,9)/t2*14-,15-,16+,17+,18+;;/m11../s1.
What are the key properties of bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide)?
bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide) has a molecular weight of 789.03 g/mol, XLogP of 7.58, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol);bis(pyridine-4-carboxamide) is sourced from PubChem (CID 139201976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).