(1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one

C28H25NO2S — CID 42611973

IUPAC(1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one
SMILESCOc1ccc2c(c1)SC(C)(C)[C@H]1c3c(n(Cc4ccccc4)c4ccccc34)C(=O)[C@@H]21
InChIInChI=1S/C28H25NO2S/c1-28(2)25-23-19-11-7-8-12-21(19)29(16-17-9-5-4-6-10-17)26(23)27(30)24(25)20-14-13-18(31-3)15-22(20)32-28/h4-15,24-25H,16H2,1-3H3/t24-,25-/m0/s1
InChIKeyVKJCZADZXFNTGF-DQEYMECFSA-N
MW439.58 g/mol
LogP6.65
Rot. Bonds3

About (1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one

(1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one (PubChem CID 42611973) has the molecular formula C28H25NO2S and a molecular weight of 439.58 g/mol. Its IUPAC name is (1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one.

Molecular Properties

Compound Name(1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one
PubChem CID42611973
Molecular FormulaC28H25NO2S
Molecular Weight439.58 g/mol
Exact Mass439.16
IUPAC Name(1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one
SMILESCOc1ccc2c(c1)SC(C)(C)[C@H]1c3c(n(Cc4ccccc4)c4ccccc34)C(=O)[C@@H]21
InChIInChI=1S/C28H25NO2S/c1-28(2)25-23-19-11-7-8-12-21(19)29(16-17-9-5-4-6-10-17)26(23)27(30)24(25)20-14-13-18(31-3)15-22(20)32-28/h4-15,24-25H,16H2,1-3H3/t24-,25-/m0/s1
InChIKeyVKJCZADZXFNTGF-DQEYMECFSA-N
XLogP6.65
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one?
The IUPAC name of (1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one (CID 42611973) is (1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one.
What is the SMILES notation for (1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one?
The canonical SMILES for (1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one is COc1ccc2c(c1)SC(C)(C)[C@H]1c3c(n(Cc4ccccc4)c4ccccc34)C(=O)[C@@H]21.
What is the InChIKey of (1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one?
The InChIKey is VKJCZADZXFNTGF-DQEYMECFSA-N. The full InChI is InChI=1S/C28H25NO2S/c1-28(2)25-23-19-11-7-8-12-21(19)29(16-17-9-5-4-6-10-17)26(23)27(30)24(25)20-14-13-18(31-3)15-22(20)32-28/h4-15,24-25H,16H2,1-3H3/t24-,25-/m0/s1.
What are the key properties of (1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one?
(1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one has a molecular weight of 439.58 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R)-9-benzyl-16-methoxy-20,20-dimethyl-19-thia-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-2(10),3,5,7,13(18),14,16-heptaen-11-one is sourced from PubChem (CID 42611973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).