(1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile

C29H33N3O3 — CID 90340602

IUPAC(1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc(C#N)cc5)[C@@]2(C)CCC4(C#N)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H33N3O3/c1-26-10-11-27(17-31)14-21-24(33)25(34)22(32(2)3)15-28(21)12-13-29(27,35-28)23(26)9-8-20(26)19-6-4-18(16-30)5-7-19/h4-8,14,22-25,33-34H,9-13,15H2,1-3H3/t22-,23?,24+,25+,26+,27?,28+,29-/m0/s1
InChIKeyRAHATPDQOLNFKT-UGSOIZFJSA-N
MW471.60 g/mol
LogP3.56
Rot. Bonds2

About (1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile

(1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile (PubChem CID 90340602) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile.

Molecular Properties

Compound Name(1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
PubChem CID90340602
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc(C#N)cc5)[C@@]2(C)CCC4(C#N)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H33N3O3/c1-26-10-11-27(17-31)14-21-24(33)25(34)22(32(2)3)15-28(21)12-13-29(27,35-28)23(26)9-8-20(26)19-6-4-18(16-30)5-7-19/h4-8,14,22-25,33-34H,9-13,15H2,1-3H3/t22-,23?,24+,25+,26+,27?,28+,29-/m0/s1
InChIKeyRAHATPDQOLNFKT-UGSOIZFJSA-N
XLogP3.56
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
The IUPAC name of (1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile (CID 90340602) is (1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile.
What is the SMILES notation for (1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
The canonical SMILES for (1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc(C#N)cc5)[C@@]2(C)CCC4(C#N)C=C3[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
The InChIKey is RAHATPDQOLNFKT-UGSOIZFJSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-26-10-11-27(17-31)14-21-24(33)25(34)22(32(2)3)15-28(21)12-13-29(27,35-28)23(26)9-8-20(26)19-6-4-18(16-30)5-7-19/h4-8,14,22-25,33-34H,9-13,15H2,1-3H3/t22-,23?,24+,25+,26+,27?,28+,29-/m0/s1.
What are the key properties of (1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
(1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile has a molecular weight of 471.60 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12R,13R,14S,16R)-5-(4-cyanophenyl)-14-(dimethylamino)-12,13-dihydroxy-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile is sourced from PubChem (CID 90340602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).