(4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one

C23H23FINO4S — CID 89304077

IUPAC(4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one
SMILESCNC1[C@H](Sc2ccc(F)cc2)c2ccc(O)c(O)c2[C@]2(CI)CC(=O)C(OC)=C[C@H]12
InChIInChI=1S/C23H23FINO4S/c1-26-20-15-9-18(30-2)17(28)10-23(15,11-25)19-14(7-8-16(27)21(19)29)22(20)31-13-5-3-12(24)4-6-13/h3-9,15,20,22,26-27,29H,10-11H2,1-2H3/t15-,20?,22-,23+/m1/s1
InChIKeyYQKFLUWUUUULPQ-UZEIADEPSA-N
MW555.41 g/mol
LogP4.46
Rot. Bonds5

About (4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one

(4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one (PubChem CID 89304077) has the molecular formula C23H23FINO4S and a molecular weight of 555.41 g/mol. Its IUPAC name is (4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one.

Molecular Properties

Compound Name(4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one
PubChem CID89304077
Molecular FormulaC23H23FINO4S
Molecular Weight555.41 g/mol
Exact Mass555.04
IUPAC Name(4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one
SMILESCNC1[C@H](Sc2ccc(F)cc2)c2ccc(O)c(O)c2[C@]2(CI)CC(=O)C(OC)=C[C@H]12
InChIInChI=1S/C23H23FINO4S/c1-26-20-15-9-18(30-2)17(28)10-23(15,11-25)19-14(7-8-16(27)21(19)29)22(20)31-13-5-3-12(24)4-6-13/h3-9,15,20,22,26-27,29H,10-11H2,1-2H3/t15-,20?,22-,23+/m1/s1
InChIKeyYQKFLUWUUUULPQ-UZEIADEPSA-N
XLogP4.46
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.41
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one?
The IUPAC name of (4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one (CID 89304077) is (4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one.
What is the SMILES notation for (4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one?
The canonical SMILES for (4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one is CNC1[C@H](Sc2ccc(F)cc2)c2ccc(O)c(O)c2[C@]2(CI)CC(=O)C(OC)=C[C@H]12.
What is the InChIKey of (4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one?
The InChIKey is YQKFLUWUUUULPQ-UZEIADEPSA-N. The full InChI is InChI=1S/C23H23FINO4S/c1-26-20-15-9-18(30-2)17(28)10-23(15,11-25)19-14(7-8-16(27)21(19)29)22(20)31-13-5-3-12(24)4-6-13/h3-9,15,20,22,26-27,29H,10-11H2,1-2H3/t15-,20?,22-,23+/m1/s1.
What are the key properties of (4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one?
(4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one has a molecular weight of 555.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9R,10aS)-9-(4-fluorophenyl)sulfanyl-5,6-dihydroxy-4a-(iodomethyl)-2-methoxy-10-(methylamino)-4,9,10,10a-tetrahydrophenanthren-3-one is sourced from PubChem (CID 89304077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).