(1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C34H44N2O3 — CID 166983462

IUPAC(1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(CN)ccc4CC[C@@H]23)CCCC2c3cc(O)ccc3CC[C@H]21
InChIInChI=1S/C34H44N2O3/c1-32-16-5-17-34(3,29(32)14-11-23-8-7-21(20-35)18-28(23)32)31(39)36-30(38)33(2)15-4-6-25-26-19-24(37)12-9-22(26)10-13-27(25)33/h7-9,12,18-19,25,27,29,37H,4-6,10-11,13-17,20,35H2,1-3H3,(H,36,38,39)/t25?,27-,29-,32-,33+,34+/m1/s1
InChIKeyOYYIFVASASONED-YKMQLNITSA-N
MW528.74 g/mol
LogP6.04
Rot. Bonds3

About (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 166983462) has the molecular formula C34H44N2O3 and a molecular weight of 528.74 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID166983462
Molecular FormulaC34H44N2O3
Molecular Weight528.74 g/mol
Exact Mass528.34
IUPAC Name(1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESC[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(CN)ccc4CC[C@@H]23)CCCC2c3cc(O)ccc3CC[C@H]21
InChIInChI=1S/C34H44N2O3/c1-32-16-5-17-34(3,29(32)14-11-23-8-7-21(20-35)18-28(23)32)31(39)36-30(38)33(2)15-4-6-25-26-19-24(37)12-9-22(26)10-13-27(25)33/h7-9,12,18-19,25,27,29,37H,4-6,10-11,13-17,20,35H2,1-3H3,(H,36,38,39)/t25?,27-,29-,32-,33+,34+/m1/s1
InChIKeyOYYIFVASASONED-YKMQLNITSA-N
XLogP6.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 166983462) is (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is C[C@]1(C(=O)NC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(CN)ccc4CC[C@@H]23)CCCC2c3cc(O)ccc3CC[C@H]21.
What is the InChIKey of (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is OYYIFVASASONED-YKMQLNITSA-N. The full InChI is InChI=1S/C34H44N2O3/c1-32-16-5-17-34(3,29(32)14-11-23-8-7-21(20-35)18-28(23)32)31(39)36-30(38)33(2)15-4-6-25-26-19-24(37)12-9-22(26)10-13-27(25)33/h7-9,12,18-19,25,27,29,37H,4-6,10-11,13-17,20,35H2,1-3H3,(H,36,38,39)/t25?,27-,29-,32-,33+,34+/m1/s1.
What are the key properties of (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 528.74 g/mol, XLogP of 6.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-N-[(1S,10aR)-6-hydroxy-1-methyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carbonyl]-6-(aminomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 166983462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).