(4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one

C18H25NO4 — CID 163768174

IUPAC(4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one
SMILESCC[C@@]12CC(=O)C(O)C[C@@H]1C(NC)Cc1ccc(OC)c(O)c12
InChIInChI=1S/C18H25NO4/c1-4-18-9-14(21)13(20)8-11(18)12(19-2)7-10-5-6-15(23-3)17(22)16(10)18/h5-6,11-13,19-20,22H,4,7-9H2,1-3H3/t11-,12?,13?,18-/m1/s1
InChIKeyMEDKVZBKFCHSDU-LIVFGMFJSA-N
MW319.40 g/mol
LogP1.53
Rot. Bonds3

About (4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one

(4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one (PubChem CID 163768174) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one.

Molecular Properties

Compound Name(4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one
PubChem CID163768174
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one
SMILESCC[C@@]12CC(=O)C(O)C[C@@H]1C(NC)Cc1ccc(OC)c(O)c12
InChIInChI=1S/C18H25NO4/c1-4-18-9-14(21)13(20)8-11(18)12(19-2)7-10-5-6-15(23-3)17(22)16(10)18/h5-6,11-13,19-20,22H,4,7-9H2,1-3H3/t11-,12?,13?,18-/m1/s1
InChIKeyMEDKVZBKFCHSDU-LIVFGMFJSA-N
XLogP1.53
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The IUPAC name of (4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one (CID 163768174) is (4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one.
What is the SMILES notation for (4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The canonical SMILES for (4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one is CC[C@@]12CC(=O)C(O)C[C@@H]1C(NC)Cc1ccc(OC)c(O)c12.
What is the InChIKey of (4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
The InChIKey is MEDKVZBKFCHSDU-LIVFGMFJSA-N. The full InChI is InChI=1S/C18H25NO4/c1-4-18-9-14(21)13(20)8-11(18)12(19-2)7-10-5-6-15(23-3)17(22)16(10)18/h5-6,11-13,19-20,22H,4,7-9H2,1-3H3/t11-,12?,13?,18-/m1/s1.
What are the key properties of (4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one?
(4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one has a molecular weight of 319.40 g/mol, XLogP of 1.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-4a-ethyl-2,5-dihydroxy-6-methoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one is sourced from PubChem (CID 163768174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).