(20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one

C22H21NO5 — CID 46188458

IUPAC(20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1COC(=O)N1C3
InChIInChI=1S/C22H21NO5/c1-25-13-4-5-14-16(7-13)18-9-21(27-3)20(26-2)8-17(18)15-6-12-11-28-22(24)23(12)10-19(14)15/h4-5,7-9,12H,6,10-11H2,1-3H3/t12-/m0/s1
InChIKeyBVHCJFNANKXSGX-LBPRGKRZSA-N
MW379.41 g/mol
LogP3.90
Rot. Bonds3

About (20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one

(20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one (PubChem CID 46188458) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one.

Molecular Properties

Compound Name(20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one
PubChem CID46188458
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1COC(=O)N1C3
InChIInChI=1S/C22H21NO5/c1-25-13-4-5-14-16(7-13)18-9-21(27-3)20(26-2)8-17(18)15-6-12-11-28-22(24)23(12)10-19(14)15/h4-5,7-9,12H,6,10-11H2,1-3H3/t12-/m0/s1
InChIKeyBVHCJFNANKXSGX-LBPRGKRZSA-N
XLogP3.90
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one?
The IUPAC name of (20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one (CID 46188458) is (20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one.
What is the SMILES notation for (20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one?
The canonical SMILES for (20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one is COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)C[C@H]1COC(=O)N1C3.
What is the InChIKey of (20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one?
The InChIKey is BVHCJFNANKXSGX-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21NO5/c1-25-13-4-5-14-16(7-13)18-9-21(27-3)20(26-2)8-17(18)15-6-12-11-28-22(24)23(12)10-19(14)15/h4-5,7-9,12H,6,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one?
(20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one has a molecular weight of 379.41 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one is sourced from PubChem (CID 46188458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).