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

C29H36ClN3O3 — CID 90340764

About (1S,6S,12R,13R,14S,16R)-9-chloro-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-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-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (PubChem CID 90340764) has the molecular formula C29H36ClN3O3 and a molecular weight of 510.08 g/mol. Its IUPAC name is (1S,6S,12R,13R,14S,16R)-9-chloro-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-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-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
• PubChem CID: 90340764
• Molecular Formula: C29H36ClN3O3
• Molecular Weight: 510.08 g/mol
• Exact Mass: 509.24
• IUPAC Name: (1S,6S,12R,13R,14S,16R)-9-chloro-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol
• SMILES: CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6c(c5)C=CNN6)[C@@]2(C)CCC4(Cl)C=C3[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C29H36ClN3O3/c1-26-9-11-28(30)15-20-24(34)25(35)22(33(2)3)16-27(20)10-12-29(28,36-27)23(26)7-5-19(26)17-4-6-21-18(14-17)8-13-31-32-21/h4-6,8,13-15,22-25,31-32,34-35H,7,9-12,16H2,1-3H3/t22-,23?,24+,25+,26+,27+,28?,29-/m0/s1
• InChIKey: YPVJHJNOIHRKNF-RBXAKWKVSA-N
• XLogP: 4.05
• TPSA: 76.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.08
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
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-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-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-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol (CID 90340764) is (1S,6S,12R,13R,14S,16R)-9-chloro-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-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-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-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-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is CN(C)[C@H]1C[C@@]23CC[C@]4(O2)C2CC=C(c5ccc6c(c5)C=CNN6)[C@@]2(C)CCC4(Cl)C=C3[C@@H](O)[C@@H]1O.

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

The InChIKey is YPVJHJNOIHRKNF-RBXAKWKVSA-N. The full InChI is InChI=1S/C29H36ClN3O3/c1-26-9-11-28(30)15-20-24(34)25(35)22(33(2)3)16-27(20)10-12-29(28,36-27)23(26)7-5-19(26)17-4-6-21-18(14-17)8-13-31-32-21/h4-6,8,13-15,22-25,31-32,34-35H,7,9-12,16H2,1-3H3/t22-,23?,24+,25+,26+,27+,28?,29-/m0/s1.

What are the key properties of (1S,6S,12R,13R,14S,16R)-9-chloro-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-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-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol has a molecular weight of 510.08 g/mol, XLogP of 4.05, 2 rotatable bonds, 4 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-5-(1,2-dihydrocinnolin-6-yl)-14-(dimethylamino)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,10-diene-12,13-diol is sourced from PubChem (CID 90340764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).