(1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one

C33H41N3O2 — CID 11203034

IUPAC(1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one
SMILESCCCn1c2nc(-c3ccccc3)nc(=O)c-2cc2c1C[C@@H]1CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]1(C)C2
InChIInChI=1S/C33H41N3O2/c1-4-16-36-27-18-22-10-11-23-25-12-13-28(37)32(25,2)15-14-26(23)33(22,3)19-21(27)17-24-30(36)34-29(35-31(24)38)20-8-6-5-7-9-20/h5-9,17,22-23,25-26,28,37H,4,10-16,18-19H2,1-3H3/t22-,23-,25-,26-,28-,32-,33-/m0/s1
InChIKeyIFYCUDHUEYGSAH-DNFUCTMPSA-N
MW511.71 g/mol
LogP6.14
Rot. Bonds3

About (1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one

(1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one (PubChem CID 11203034) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is (1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one.

Molecular Properties

Compound Name(1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one
PubChem CID11203034
Molecular FormulaC33H41N3O2
Molecular Weight511.71 g/mol
Exact Mass511.32
IUPAC Name(1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one
SMILESCCCn1c2nc(-c3ccccc3)nc(=O)c-2cc2c1C[C@@H]1CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]1(C)C2
InChIInChI=1S/C33H41N3O2/c1-4-16-36-27-18-22-10-11-23-25-12-13-28(37)32(25,2)15-14-26(23)33(22,3)19-21(27)17-24-30(36)34-29(35-31(24)38)20-8-6-5-7-9-20/h5-9,17,22-23,25-26,28,37H,4,10-16,18-19H2,1-3H3/t22-,23-,25-,26-,28-,32-,33-/m0/s1
InChIKeyIFYCUDHUEYGSAH-DNFUCTMPSA-N
XLogP6.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one?
The IUPAC name of (1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one (CID 11203034) is (1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one.
What is the SMILES notation for (1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one?
The canonical SMILES for (1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one is CCCn1c2nc(-c3ccccc3)nc(=O)c-2cc2c1C[C@@H]1CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]1(C)C2.
What is the InChIKey of (1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one?
The InChIKey is IFYCUDHUEYGSAH-DNFUCTMPSA-N. The full InChI is InChI=1S/C33H41N3O2/c1-4-16-36-27-18-22-10-11-23-25-12-13-28(37)32(25,2)15-14-26(23)33(22,3)19-21(27)17-24-30(36)34-29(35-31(24)38)20-8-6-5-7-9-20/h5-9,17,22-23,25-26,28,37H,4,10-16,18-19H2,1-3H3/t22-,23-,25-,26-,28-,32-,33-/m0/s1.
What are the key properties of (1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one?
(1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one has a molecular weight of 511.71 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,15S,18S,19S,22S,23R)-19-hydroxy-14,18-dimethyl-7-phenyl-4-propyl-4,6,8-triazahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3(12),5,7,10-tetraen-9-one is sourced from PubChem (CID 11203034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).