(1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile

C24H29ClN2O3 — CID 70288599

IUPAC(1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile
SMILESC[C@H]1CC[C@H]2C(C)(C)C(O)C(Cl)C[C@]23Oc2c(cc(C#N)c4c2CNC4=O)C[C@]13C
InChIInChI=1S/C24H29ClN2O3/c1-12-5-6-17-22(2,3)20(28)16(25)9-24(17)23(12,4)8-13-7-14(10-26)18-15(19(13)30-24)11-27-21(18)29/h7,12,16-17,20,28H,5-6,8-9,11H2,1-4H3,(H,27,29)/t12-,16?,17-,20?,23+,24-/m0/s1
InChIKeyCYYMQVYSKUCDMO-JMRYTDDTSA-N
MW428.96 g/mol
LogP3.93
Rot. Bonds

About (1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile

(1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile (PubChem CID 70288599) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is (1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile.

Molecular Properties

Compound Name(1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile
PubChem CID70288599
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name(1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile
SMILESC[C@H]1CC[C@H]2C(C)(C)C(O)C(Cl)C[C@]23Oc2c(cc(C#N)c4c2CNC4=O)C[C@]13C
InChIInChI=1S/C24H29ClN2O3/c1-12-5-6-17-22(2,3)20(28)16(25)9-24(17)23(12,4)8-13-7-14(10-26)18-15(19(13)30-24)11-27-21(18)29/h7,12,16-17,20,28H,5-6,8-9,11H2,1-4H3,(H,27,29)/t12-,16?,17-,20?,23+,24-/m0/s1
InChIKeyCYYMQVYSKUCDMO-JMRYTDDTSA-N
XLogP3.93
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile?
The IUPAC name of (1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile (CID 70288599) is (1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile.
What is the SMILES notation for (1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile?
The canonical SMILES for (1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile is C[C@H]1CC[C@H]2C(C)(C)C(O)C(Cl)C[C@]23Oc2c(cc(C#N)c4c2CNC4=O)C[C@]13C.
What is the InChIKey of (1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile?
The InChIKey is CYYMQVYSKUCDMO-JMRYTDDTSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-12-5-6-17-22(2,3)20(28)16(25)9-24(17)23(12,4)8-13-7-14(10-26)18-15(19(13)30-24)11-27-21(18)29/h7,12,16-17,20,28H,5-6,8-9,11H2,1-4H3,(H,27,29)/t12-,16?,17-,20?,23+,24-/m0/s1.
What are the key properties of (1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile?
(1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile has a molecular weight of 428.96 g/mol, XLogP of 3.93, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R,14S,17S)-20-chloro-19-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carbonitrile is sourced from PubChem (CID 70288599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).