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

C30H37N3O3 — CID 90340650

IUPAC(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESCC1=C2C=C3[C@@H](O)[C@H](O)[C@@H](N(C)C)C[C@]34CC[C@]2(O4)C2CC=C(c3ccc4nc(C)[nH]c4c3)[C@@]2(C)C1
InChIInChI=1S/C30H37N3O3/c1-16-14-28(3)19(18-6-8-22-23(12-18)32-17(2)31-22)7-9-25(28)30-11-10-29(36-30)15-24(33(4)5)27(35)26(34)21(29)13-20(16)30/h6-8,12-13,24-27,34-35H,9-11,14-15H2,1-5H3,(H,31,32)/t24-,25?,26+,27+,28+,29+,30+/m0/s1
InChIKeyJETCFEKJFKYEHL-RTBYUTFRSA-N
MW487.64 g/mol
LogP4.28
Rot. Bonds2

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

(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 90340650) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-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,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
PubChem CID90340650
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
SMILESCC1=C2C=C3[C@@H](O)[C@H](O)[C@@H](N(C)C)C[C@]34CC[C@]2(O4)C2CC=C(c3ccc4nc(C)[nH]c4c3)[C@@]2(C)C1
InChIInChI=1S/C30H37N3O3/c1-16-14-28(3)19(18-6-8-22-23(12-18)32-17(2)31-22)7-9-25(28)30-11-10-29(36-30)15-24(33(4)5)27(35)26(34)21(29)13-20(16)30/h6-8,12-13,24-27,34-35H,9-11,14-15H2,1-5H3,(H,31,32)/t24-,25?,26+,27+,28+,29+,30+/m0/s1
InChIKeyJETCFEKJFKYEHL-RTBYUTFRSA-N
XLogP4.28
TPSA81.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-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,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-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,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 90340650) is (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-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,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-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,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is CC1=C2C=C3[C@@H](O)[C@H](O)[C@@H](N(C)C)C[C@]34CC[C@]2(O4)C2CC=C(c3ccc4nc(C)[nH]c4c3)[C@@]2(C)C1.
What is the InChIKey of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The InChIKey is JETCFEKJFKYEHL-RTBYUTFRSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-16-14-28(3)19(18-6-8-22-23(12-18)32-17(2)31-22)7-9-25(28)30-11-10-29(36-30)15-24(33(4)5)27(35)26(34)21(29)13-20(16)30/h6-8,12-13,24-27,34-35H,9-11,14-15H2,1-5H3,(H,31,32)/t24-,25?,26+,27+,28+,29+,30+/m0/s1.
What are the key properties of (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
(1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-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 487.64 g/mol, XLogP of 4.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12R,13R,14S,16R)-14-(dimethylamino)-6,8-dimethyl-5-(2-methyl-3H-benzimidazol-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 90340650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).