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

C29H34N4O3 — CID 90340624

IUPAC(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-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(c5ccc6[nH]ncc6c5)[C@@]2(C)CCC4(C#N)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H34N4O3/c1-26-8-9-27(16-30)13-20-24(34)25(35)22(33(2)3)14-28(20)10-11-29(27,36-28)23(26)7-5-19(26)17-4-6-21-18(12-17)15-31-32-21/h4-6,12-13,15,22-25,34-35H,7-11,14H2,1-3H3,(H,31,32)/t22-,23?,24+,25+,26+,27?,28+,29-/m0/s1
InChIKeyXBWIJNOUAAOXRR-UGSOIZFJSA-N
MW486.62 g/mol
LogP3.56
Rot. Bonds2

About (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-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)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile (PubChem CID 90340624) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-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)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile
PubChem CID90340624
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-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(c5ccc6[nH]ncc6c5)[C@@]2(C)CCC4(C#N)C=C3[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H34N4O3/c1-26-8-9-27(16-30)13-20-24(34)25(35)22(33(2)3)14-28(20)10-11-29(27,36-28)23(26)7-5-19(26)17-4-6-21-18(12-17)15-31-32-21/h4-6,12-13,15,22-25,34-35H,7-11,14H2,1-3H3,(H,31,32)/t22-,23?,24+,25+,26+,27?,28+,29-/m0/s1
InChIKeyXBWIJNOUAAOXRR-UGSOIZFJSA-N
XLogP3.56
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-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)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-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)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile (CID 90340624) is (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-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)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-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)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-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(c5ccc6[nH]ncc6c5)[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)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile?
The InChIKey is XBWIJNOUAAOXRR-UGSOIZFJSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-26-8-9-27(16-30)13-20-24(34)25(35)22(33(2)3)14-28(20)10-11-29(27,36-28)23(26)7-5-19(26)17-4-6-21-18(12-17)15-31-32-21/h4-6,12-13,15,22-25,34-35H,7-11,14H2,1-3H3,(H,31,32)/t22-,23?,24+,25+,26+,27?,28+,29-/m0/s1.
What are the key properties of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-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)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile has a molecular weight of 486.62 g/mol, XLogP of 3.56, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-(1H-indazol-5-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-9-carbonitrile is sourced from PubChem (CID 90340624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).