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

C29H35N3O4 — CID 90340727

IUPAC(1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-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(N)oc4c3)[C@@]2(C)C1
InChIInChI=1S/C29H35N3O4/c1-15-13-27(2)17(16-5-7-20-22(11-16)35-26(30)31-20)6-8-23(27)29-10-9-28(36-29)14-21(32(3)4)25(34)24(33)19(28)12-18(15)29/h5-7,11-12,21,23-25,33-34H,8-10,13-14H2,1-4H3,(H2,30,31)/t21-,23?,24+,25+,27+,28+,29+/m0/s1
InChIKeySLMDFOJYJNFDLM-TUFFGAFJSA-N
MW489.62 g/mol
LogP3.82
Rot. Bonds2

About (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-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)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 90340727) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-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)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
PubChem CID90340727
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name(1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-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(N)oc4c3)[C@@]2(C)C1
InChIInChI=1S/C29H35N3O4/c1-15-13-27(2)17(16-5-7-20-22(11-16)35-26(30)31-20)6-8-23(27)29-10-9-28(36-29)14-21(32(3)4)25(34)24(33)19(28)12-18(15)29/h5-7,11-12,21,23-25,33-34H,8-10,13-14H2,1-4H3,(H2,30,31)/t21-,23?,24+,25+,27+,28+,29+/m0/s1
InChIKeySLMDFOJYJNFDLM-TUFFGAFJSA-N
XLogP3.82
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-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)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-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)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 90340727) is (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-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)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-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)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-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(N)oc4c3)[C@@]2(C)C1.
What is the InChIKey of (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?
The InChIKey is SLMDFOJYJNFDLM-TUFFGAFJSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-15-13-27(2)17(16-5-7-20-22(11-16)35-26(30)31-20)6-8-23(27)29-10-9-28(36-29)14-21(32(3)4)25(34)24(33)19(28)12-18(15)29/h5-7,11-12,21,23-25,33-34H,8-10,13-14H2,1-4H3,(H2,30,31)/t21-,23?,24+,25+,27+,28+,29+/m0/s1.
What are the key properties of (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-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)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol has a molecular weight of 489.62 g/mol, XLogP of 3.82, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-14-(dimethylamino)-6,8-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is sourced from PubChem (CID 90340727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).