(4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile

C27H23NO2 — CID 102042104

IUPAC(4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile
SMILESCOc1ccc(/C=C\[C@@H]2COC[C@H]3c4ccccc4-c4ccccc4[C@]23C#N)cc1
InChIInChI=1S/C27H23NO2/c1-29-21-14-11-19(12-15-21)10-13-20-16-30-17-26-24-8-3-2-6-22(24)23-7-4-5-9-25(23)27(20,26)18-28/h2-15,20,26H,16-17H2,1H3/b13-10-/t20-,26+,27+/m1/s1
InChIKeyHNJURIQEVPGTMJ-OUSNZZRJSA-N
MW393.49 g/mol
LogP5.58
Rot. Bonds3

About (4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile

(4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile (PubChem CID 102042104) has the molecular formula C27H23NO2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile.

Molecular Properties

Compound Name(4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile
PubChem CID102042104
Molecular FormulaC27H23NO2
Molecular Weight393.49 g/mol
Exact Mass393.17
IUPAC Name(4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile
SMILESCOc1ccc(/C=C\[C@@H]2COC[C@H]3c4ccccc4-c4ccccc4[C@]23C#N)cc1
InChIInChI=1S/C27H23NO2/c1-29-21-14-11-19(12-15-21)10-13-20-16-30-17-26-24-8-3-2-6-22(24)23-7-4-5-9-25(23)27(20,26)18-28/h2-15,20,26H,16-17H2,1H3/b13-10-/t20-,26+,27+/m1/s1
InChIKeyHNJURIQEVPGTMJ-OUSNZZRJSA-N
XLogP5.58
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile?
The IUPAC name of (4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile (CID 102042104) is (4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile.
What is the SMILES notation for (4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile?
The canonical SMILES for (4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile is COc1ccc(/C=C\[C@@H]2COC[C@H]3c4ccccc4-c4ccccc4[C@]23C#N)cc1.
What is the InChIKey of (4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile?
The InChIKey is HNJURIQEVPGTMJ-OUSNZZRJSA-N. The full InChI is InChI=1S/C27H23NO2/c1-29-21-14-11-19(12-15-21)10-13-20-16-30-17-26-24-8-3-2-6-22(24)23-7-4-5-9-25(23)27(20,26)18-28/h2-15,20,26H,16-17H2,1H3/b13-10-/t20-,26+,27+/m1/s1.
What are the key properties of (4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile?
(4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,12bS)-4-[(Z)-2-(4-methoxyphenyl)ethenyl]-1,3,4,12b-tetrahydrophenanthro[9,10-c]pyran-4a-carbonitrile is sourced from PubChem (CID 102042104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).