(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

C29H35ClN2O4 — CID 90340629

About (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol

(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (PubChem CID 90340629) has the molecular formula C29H35ClN2O4 and a molecular weight of 511.06 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.

Molecular Properties

• Compound Name: (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
• PubChem CID: 90340629
• Molecular Formula: C29H35ClN2O4
• Molecular Weight: 511.06 g/mol
• Exact Mass: 510.23
• IUPAC Name: (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
• SMILES: Cc1nc2ccc(C3=CCC4[C@@]56CC[C@]7(C[C@H](N(C)C)[C@@H](O)[C@H](O)C7=CC5(Cl)CC[C@]34C)O6)cc2o1
• InChI: InChI=1S/C29H35ClN2O4/c1-16-31-20-7-5-17(13-22(20)35-16)18-6-8-23-26(18,2)9-11-28(30)14-19-24(33)25(34)21(32(3)4)15-27(19)10-12-29(23,28)36-27/h5-7,13-14,21,23-25,33-34H,8-12,15H2,1-4H3/t21-,23?,24+,25+,26+,27+,28?,29-/m0/s1
• InChIKey: RCUYDKWQHYXFSI-MFKJVPQFSA-N
• XLogP: 4.60
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.06
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?

The IUPAC name of (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (CID 90340629) is (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol.

What is the SMILES notation for (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?

The canonical SMILES for (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is Cc1nc2ccc(C3=CCC4[C@@]56CC[C@]7(C[C@H](N(C)C)[C@@H](O)[C@H](O)C7=CC5(Cl)CC[C@]34C)O6)cc2o1.

What is the InChIKey of (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?

The InChIKey is RCUYDKWQHYXFSI-MFKJVPQFSA-N. The full InChI is InChI=1S/C29H35ClN2O4/c1-16-31-20-7-5-17(13-22(20)35-16)18-6-8-23-26(18,2)9-11-28(30)14-19-24(33)25(34)21(32(3)4)15-27(19)10-12-29(23,28)36-27/h5-7,13-14,21,23-25,33-34H,8-12,15H2,1-4H3/t21-,23?,24+,25+,26+,27+,28?,29-/m0/s1.

What are the key properties of (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol?

(1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol has a molecular weight of 511.06 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S,12R,13R,14S,16R)-9-chloro-14-(dimethylamino)-6-methyl-5-(2-methyl-1,3-benzoxazol-6-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is sourced from PubChem (CID 90340629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).