(4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one

C24H23F3INO4S — CID 71135289

IUPAC(4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one
SMILESCOC1=C[C@@H]2[C@@H](N(C)C)[C@H](Sc3ccc(C(F)(F)F)cc3)c3ccc(O)c(O)c3[C@]2(I)CC1=O
InChIInChI=1S/C24H23F3INO4S/c1-29(2)20-15-10-18(33-3)17(31)11-23(15,28)19-14(8-9-16(30)21(19)32)22(20)34-13-6-4-12(5-7-13)24(25,26)27/h4-10,15,20,22,30,32H,11H2,1-3H3/t15-,20-,22-,23+/m1/s1
InChIKeyDIDWRFGAKHWDSB-ICYYRSKXSA-N
MW605.42 g/mol
LogP5.64
Rot. Bonds4

About (4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one

(4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one (PubChem CID 71135289) has the molecular formula C24H23F3INO4S and a molecular weight of 605.42 g/mol. Its IUPAC name is (4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one.

Molecular Properties

Compound Name(4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one
PubChem CID71135289
Molecular FormulaC24H23F3INO4S
Molecular Weight605.42 g/mol
Exact Mass605.03
IUPAC Name(4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one
SMILESCOC1=C[C@@H]2[C@@H](N(C)C)[C@H](Sc3ccc(C(F)(F)F)cc3)c3ccc(O)c(O)c3[C@]2(I)CC1=O
InChIInChI=1S/C24H23F3INO4S/c1-29(2)20-15-10-18(33-3)17(31)11-23(15,28)19-14(8-9-16(30)21(19)32)22(20)34-13-6-4-12(5-7-13)24(25,26)27/h4-10,15,20,22,30,32H,11H2,1-3H3/t15-,20-,22-,23+/m1/s1
InChIKeyDIDWRFGAKHWDSB-ICYYRSKXSA-N
XLogP5.64
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.42
LogP ≤ 55.64
H-Bond Donors ≤ 52
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,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one?
The IUPAC name of (4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one (CID 71135289) is (4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one.
What is the SMILES notation for (4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one?
The canonical SMILES for (4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one is COC1=C[C@@H]2[C@@H](N(C)C)[C@H](Sc3ccc(C(F)(F)F)cc3)c3ccc(O)c(O)c3[C@]2(I)CC1=O.
What is the InChIKey of (4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one?
The InChIKey is DIDWRFGAKHWDSB-ICYYRSKXSA-N. The full InChI is InChI=1S/C24H23F3INO4S/c1-29(2)20-15-10-18(33-3)17(31)11-23(15,28)19-14(8-9-16(30)21(19)32)22(20)34-13-6-4-12(5-7-13)24(25,26)27/h4-10,15,20,22,30,32H,11H2,1-3H3/t15-,20-,22-,23+/m1/s1.
What are the key properties of (4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one?
(4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one has a molecular weight of 605.42 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9R,10R,10aR)-10-(dimethylamino)-5,6-dihydroxy-4a-iodo-2-methoxy-9-[4-(trifluoromethyl)phenyl]sulfanyl-4,9,10,10a-tetrahydrophenanthren-3-one is sourced from PubChem (CID 71135289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).