(1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

C31H39N3O3 — CID 90340552

IUPAC(1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESCc1[nH]nc2ccc(C3=CCC4[C@@]56CC[C@]7(C[C@H](N(C)C)[C@@H](O)[C@H](O)C7=CC5=CC(C)(C)[C@]34C)O6)cc12
InChIInChI=1S/C31H39N3O3/c1-17-20-13-18(7-9-23(20)33-32-17)21-8-10-25-29(21,4)28(2,3)15-19-14-22-26(35)27(36)24(34(5)6)16-30(22)11-12-31(19,25)37-30/h7-9,13-15,24-27,35-36H,10-12,16H2,1-6H3,(H,32,33)/t24-,25?,26+,27+,29+,30+,31+/m0/s1
InChIKeySJJOXVKKECZOTC-VJNXLZOSSA-N
MW501.67 g/mol
LogP4.53
Rot. Bonds2

About (1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

(1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 90340552) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is (1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

Molecular Properties

Compound Name(1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
PubChem CID90340552
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name(1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESCc1[nH]nc2ccc(C3=CCC4[C@@]56CC[C@]7(C[C@H](N(C)C)[C@@H](O)[C@H](O)C7=CC5=CC(C)(C)[C@]34C)O6)cc12
InChIInChI=1S/C31H39N3O3/c1-17-20-13-18(7-9-23(20)33-32-17)21-8-10-25-29(21,4)28(2,3)15-19-14-22-26(35)27(36)24(34(5)6)16-30(22)11-12-31(19,25)37-30/h7-9,13-15,24-27,35-36H,10-12,16H2,1-6H3,(H,32,33)/t24-,25?,26+,27+,29+,30+,31+/m0/s1
InChIKeySJJOXVKKECZOTC-VJNXLZOSSA-N
XLogP4.53
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The IUPAC name of (1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 90340552) is (1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.
What is the SMILES notation for (1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The canonical SMILES for (1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is Cc1[nH]nc2ccc(C3=CCC4[C@@]56CC[C@]7(C[C@H](N(C)C)[C@@H](O)[C@H](O)C7=CC5=CC(C)(C)[C@]34C)O6)cc12.
What is the InChIKey of (1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The InChIKey is SJJOXVKKECZOTC-VJNXLZOSSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-17-20-13-18(7-9-23(20)33-32-17)21-8-10-25-29(21,4)28(2,3)15-19-14-22-26(35)27(36)24(34(5)6)16-30(22)11-12-31(19,25)37-30/h7-9,13-15,24-27,35-36H,10-12,16H2,1-6H3,(H,32,33)/t24-,25?,26+,27+,29+,30+,31+/m0/s1.
What are the key properties of (1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
(1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol has a molecular weight of 501.67 g/mol, XLogP of 4.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,12R,13R,14S,16R)-14-(dimethylamino)-6,7,7-trimethyl-5-(3-methyl-2H-indazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is sourced from PubChem (CID 90340552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).