(4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one

C25H28BrNO4S — CID 89283703

IUPAC(4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one
SMILESCNCC[C@@]12CC(=O)C(OC)=CC1[C@@H](C)[C@H](Sc1ccccc1Br)c1ccc(O)c(O)c12
InChIInChI=1S/C25H28BrNO4S/c1-14-16-12-20(31-3)19(29)13-25(16,10-11-27-2)22-15(8-9-18(28)23(22)30)24(14)32-21-7-5-4-6-17(21)26/h4-9,12,14,16,24,27-28,30H,10-11,13H2,1-3H3/t14-,16?,24+,25-/m1/s1
InChIKeyBIGQHONPXPSDEJ-YJTBVQMCSA-N
MW518.47 g/mol
LogP5.31
Rot. Bonds6

About (4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one

(4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one (PubChem CID 89283703) has the molecular formula C25H28BrNO4S and a molecular weight of 518.47 g/mol. Its IUPAC name is (4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one.

Molecular Properties

Compound Name(4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one
PubChem CID89283703
Molecular FormulaC25H28BrNO4S
Molecular Weight518.47 g/mol
Exact Mass517.09
IUPAC Name(4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one
SMILESCNCC[C@@]12CC(=O)C(OC)=CC1[C@@H](C)[C@H](Sc1ccccc1Br)c1ccc(O)c(O)c12
InChIInChI=1S/C25H28BrNO4S/c1-14-16-12-20(31-3)19(29)13-25(16,10-11-27-2)22-15(8-9-18(28)23(22)30)24(14)32-21-7-5-4-6-17(21)26/h4-9,12,14,16,24,27-28,30H,10-11,13H2,1-3H3/t14-,16?,24+,25-/m1/s1
InChIKeyBIGQHONPXPSDEJ-YJTBVQMCSA-N
XLogP5.31
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 55.31
H-Bond Donors ≤ 53
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 (4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one?
The IUPAC name of (4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one (CID 89283703) is (4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one.
What is the SMILES notation for (4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one?
The canonical SMILES for (4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one is CNCC[C@@]12CC(=O)C(OC)=CC1[C@@H](C)[C@H](Sc1ccccc1Br)c1ccc(O)c(O)c12.
What is the InChIKey of (4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one?
The InChIKey is BIGQHONPXPSDEJ-YJTBVQMCSA-N. The full InChI is InChI=1S/C25H28BrNO4S/c1-14-16-12-20(31-3)19(29)13-25(16,10-11-27-2)22-15(8-9-18(28)23(22)30)24(14)32-21-7-5-4-6-17(21)26/h4-9,12,14,16,24,27-28,30H,10-11,13H2,1-3H3/t14-,16?,24+,25-/m1/s1.
What are the key properties of (4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one?
(4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one has a molecular weight of 518.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9S,10R)-9-(2-bromophenyl)sulfanyl-5,6-dihydroxy-2-methoxy-10-methyl-4a-[2-(methylamino)ethyl]-4,9,10,10a-tetrahydrophenanthren-3-one is sourced from PubChem (CID 89283703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).