(10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide

C44H51N9O5 — CID 10056056

IUPAC(10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)NCc1cccc(CNC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)c1
InChIInChI=1S/C44H51N9O5/c1-24-16-33-32-13-10-28-18-31(54)14-15-42(28,2)35(32)34(55)19-43(33,3)44(24,58)40(57)49-21-26-7-5-6-25(17-26)20-48-39(56)27-8-11-30(12-9-27)53(4)23-29-22-47-38-36(50-29)37(45)51-41(46)52-38/h5-9,11-12,14-15,17-18,22,24,32-35,55,58H,10,13,16,19-21,23H2,1-4H3,(H,48,56)(H,49,57)(H4,45,46,47,51,52)/t24-,32?,33?,34?,35?,42+,43+,44+/m1/s1
InChIKeyOHYJCTDZOAIUHY-JVBQGNFSSA-N
MW785.95 g/mol
LogP4.02
Rot. Bonds9

About (10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide

(10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 10056056) has the molecular formula C44H51N9O5 and a molecular weight of 785.95 g/mol. Its IUPAC name is (10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
PubChem CID10056056
Molecular FormulaC44H51N9O5
Molecular Weight785.95 g/mol
Exact Mass785.40
IUPAC Name(10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)NCc1cccc(CNC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)c1
InChIInChI=1S/C44H51N9O5/c1-24-16-33-32-13-10-28-18-31(54)14-15-42(28,2)35(32)34(55)19-43(33,3)44(24,58)40(57)49-21-26-7-5-6-25(17-26)20-48-39(56)27-8-11-30(12-9-27)53(4)23-29-22-47-38-36(50-29)37(45)51-41(46)52-38/h5-9,11-12,14-15,17-18,22,24,32-35,55,58H,10,13,16,19-21,23H2,1-4H3,(H,48,56)(H,49,57)(H4,45,46,47,51,52)/t24-,32?,33?,34?,35?,42+,43+,44+/m1/s1
InChIKeyOHYJCTDZOAIUHY-JVBQGNFSSA-N
XLogP4.02
TPSA222.57 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.95
LogP ≤ 54.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide (CID 10056056) is (10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide is C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)NCc1cccc(CNC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)c1.
What is the InChIKey of (10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is OHYJCTDZOAIUHY-JVBQGNFSSA-N. The full InChI is InChI=1S/C44H51N9O5/c1-24-16-33-32-13-10-28-18-31(54)14-15-42(28,2)35(32)34(55)19-43(33,3)44(24,58)40(57)49-21-26-7-5-6-25(17-26)20-48-39(56)27-8-11-30(12-9-27)53(4)23-29-22-47-38-36(50-29)37(45)51-41(46)52-38/h5-9,11-12,14-15,17-18,22,24,32-35,55,58H,10,13,16,19-21,23H2,1-4H3,(H,48,56)(H,49,57)(H4,45,46,47,51,52)/t24-,32?,33?,34?,35?,42+,43+,44+/m1/s1.
What are the key properties of (10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide?
(10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 785.95 g/mol, XLogP of 4.02, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11S,13S,16R,17R)-N-[[3-[[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methyl]phenyl]methyl]-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 10056056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).