(1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

C28H36ClN3O4 — CID 90340642

IUPAC(1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6nc(N)oc6c5)[C@@]2(C)CCC4(Cl)CC3[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H36ClN3O4/c1-25-8-10-27(29)13-17-22(33)23(34)19(32(2)3)14-26(17)9-11-28(27,36-26)21(25)7-5-16(25)15-4-6-18-20(12-15)35-24(30)31-18/h4-6,12,17,19,21-23,33-34H,7-11,13-14H2,1-3H3,(H2,30,31)/t17?,19-,21?,22+,23+,25+,26+,27?,28-/m0/s1
InChIKeyCEQONYSOKZCSPB-JSLGBJRMSA-N
MW514.07 g/mol
LogP3.95
Rot. Bonds2

About (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol

(1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (PubChem CID 90340642) has the molecular formula C28H36ClN3O4 and a molecular weight of 514.07 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.

Molecular Properties

Compound Name(1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
PubChem CID90340642
Molecular FormulaC28H36ClN3O4
Molecular Weight514.07 g/mol
Exact Mass513.24
IUPAC Name(1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol
SMILESCN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6nc(N)oc6c5)[C@@]2(C)CCC4(Cl)CC3[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H36ClN3O4/c1-25-8-10-27(29)13-17-22(33)23(34)19(32(2)3)14-26(17)9-11-28(27,36-26)21(25)7-5-16(25)15-4-6-18-20(12-15)35-24(30)31-18/h4-6,12,17,19,21-23,33-34H,7-11,13-14H2,1-3H3,(H2,30,31)/t17?,19-,21?,22+,23+,25+,26+,27?,28-/m0/s1
InChIKeyCEQONYSOKZCSPB-JSLGBJRMSA-N
XLogP3.95
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.07
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-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)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The IUPAC name of (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol (CID 90340642) is (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol.
What is the SMILES notation for (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The canonical SMILES for (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6nc(N)oc6c5)[C@@]2(C)CCC4(Cl)CC3[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
The InChIKey is CEQONYSOKZCSPB-JSLGBJRMSA-N. The full InChI is InChI=1S/C28H36ClN3O4/c1-25-8-10-27(29)13-17-22(33)23(34)19(32(2)3)14-26(17)9-11-28(27,36-26)21(25)7-5-16(25)15-4-6-18-20(12-15)35-24(30)31-18/h4-6,12,17,19,21-23,33-34H,7-11,13-14H2,1-3H3,(H2,30,31)/t17?,19-,21?,22+,23+,25+,26+,27?,28-/m0/s1.
What are the key properties of (1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol?
(1S,6S,12R,13R,14S,16R)-5-(2-amino-1,3-benzoxazol-6-yl)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol has a molecular weight of 514.07 g/mol, XLogP of 3.95, 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)-9-chloro-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadec-4-ene-12,13-diol is sourced from PubChem (CID 90340642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).