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

C46H62FN9O5 — CID 59787777

IUPAC(9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCCCCCCCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C46H62FN9O5/c1-28-23-35-34-18-15-30-24-33(57)19-20-43(30,2)45(34,47)36(58)25-44(35,3)46(28,61)41(60)51-22-12-10-8-6-5-7-9-11-21-50-40(59)29-13-16-32(17-14-29)56(4)27-31-26-52-39-37(53-31)38(48)54-42(49)55-39/h13-14,16-17,19-20,24,26,28,34-36,58,61H,5-12,15,18,21-23,25,27H2,1-4H3,(H,50,59)(H,51,60)(H4,48,49,52,54,55)/t28-,34?,35+,36+,43+,44+,45+,46+/m1/s1
InChIKeyWNPVNIJRXNDFNH-BKDKTVQSSA-N
MW840.06 g/mol
LogP5.54
Rot. Bonds16

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

(9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 59787777) has the molecular formula C46H62FN9O5 and a molecular weight of 840.06 g/mol. Its IUPAC name is (9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID59787777
Molecular FormulaC46H62FN9O5
Molecular Weight840.06 g/mol
Exact Mass839.49
IUPAC Name(9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCCCCCCCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C46H62FN9O5/c1-28-23-35-34-18-15-30-24-33(57)19-20-43(30,2)45(34,47)36(58)25-44(35,3)46(28,61)41(60)51-22-12-10-8-6-5-7-9-11-21-50-40(59)29-13-16-32(17-14-29)56(4)27-31-26-52-39-37(53-31)38(48)54-42(49)55-39/h13-14,16-17,19-20,24,26,28,34-36,58,61H,5-12,15,18,21-23,25,27H2,1-4H3,(H,50,59)(H,51,60)(H4,48,49,52,54,55)/t28-,34?,35+,36+,43+,44+,45+,46+/m1/s1
InChIKeyWNPVNIJRXNDFNH-BKDKTVQSSA-N
XLogP5.54
TPSA222.57 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500840.06
LogP ≤ 55.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 59787777) is (9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCCCCCCCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.
What is the InChIKey of (9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is WNPVNIJRXNDFNH-BKDKTVQSSA-N. The full InChI is InChI=1S/C46H62FN9O5/c1-28-23-35-34-18-15-30-24-33(57)19-20-43(30,2)45(34,47)36(58)25-44(35,3)46(28,61)41(60)51-22-12-10-8-6-5-7-9-11-21-50-40(59)29-13-16-32(17-14-29)56(4)27-31-26-52-39-37(53-31)38(48)54-42(49)55-39/h13-14,16-17,19-20,24,26,28,34-36,58,61H,5-12,15,18,21-23,25,27H2,1-4H3,(H,50,59)(H,51,60)(H4,48,49,52,54,55)/t28-,34?,35+,36+,43+,44+,45+,46+/m1/s1.
What are the key properties of (9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide?
(9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 840.06 g/mol, XLogP of 5.54, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S,11S,13S,14S,16R,17R)-N-[10-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 59787777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).