(4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one

C24H28N2O4 — CID 163490703

IUPAC(4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one
SMILESCNC[C@@]12CC(=O)C(OC)=CC1C[C@H](Nc1ccccc1C)c1ccc(O)c(O)c12
InChIInChI=1S/C24H28N2O4/c1-14-6-4-5-7-17(14)26-18-10-15-11-21(30-3)20(28)12-24(15,13-25-2)22-16(18)8-9-19(27)23(22)29/h4-9,11,15,18,25-27,29H,10,12-13H2,1-3H3/t15?,18-,24-/m0/s1
InChIKeyCMJFJQNVSAIAPZ-SKKBENIFSA-N
MW408.50 g/mol
LogP3.54
Rot. Bonds5

About (4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one

(4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one (PubChem CID 163490703) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one.

Molecular Properties

Compound Name(4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one
PubChem CID163490703
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one
SMILESCNC[C@@]12CC(=O)C(OC)=CC1C[C@H](Nc1ccccc1C)c1ccc(O)c(O)c12
InChIInChI=1S/C24H28N2O4/c1-14-6-4-5-7-17(14)26-18-10-15-11-21(30-3)20(28)12-24(15,13-25-2)22-16(18)8-9-19(27)23(22)29/h4-9,11,15,18,25-27,29H,10,12-13H2,1-3H3/t15?,18-,24-/m0/s1
InChIKeyCMJFJQNVSAIAPZ-SKKBENIFSA-N
XLogP3.54
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one?
The IUPAC name of (4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one (CID 163490703) is (4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one.
What is the SMILES notation for (4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one?
The canonical SMILES for (4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one is CNC[C@@]12CC(=O)C(OC)=CC1C[C@H](Nc1ccccc1C)c1ccc(O)c(O)c12.
What is the InChIKey of (4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one?
The InChIKey is CMJFJQNVSAIAPZ-SKKBENIFSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-14-6-4-5-7-17(14)26-18-10-15-11-21(30-3)20(28)12-24(15,13-25-2)22-16(18)8-9-19(27)23(22)29/h4-9,11,15,18,25-27,29H,10,12-13H2,1-3H3/t15?,18-,24-/m0/s1.
What are the key properties of (4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one?
(4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one has a molecular weight of 408.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9S)-5,6-dihydroxy-2-methoxy-4a-(methylaminomethyl)-9-(2-methylanilino)-4,9,10,10a-tetrahydrophenanthren-3-one is sourced from PubChem (CID 163490703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).