(1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione

C22H19NO6 — CID 10691956

IUPAC(1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione
SMILESC=CCN1C(=O)c2cc(OC)c(OC)cc2[C@H]2C(=O)c3cc4c(cc3[C@H]21)OCO4
InChIInChI=1S/C22H19NO6/c1-4-5-23-20-12-7-17-18(29-10-28-17)8-13(12)21(24)19(20)11-6-15(26-2)16(27-3)9-14(11)22(23)25/h4,6-9,19-20H,1,5,10H2,2-3H3/t19-,20-/m1/s1
InChIKeyVUSLGSIKCKVEDQ-WOJBJXKFSA-N
MW393.40 g/mol
LogP3.10
Rot. Bonds4

About (1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione

(1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione (PubChem CID 10691956) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is (1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione.

Molecular Properties

Compound Name(1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione
PubChem CID10691956
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name(1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione
SMILESC=CCN1C(=O)c2cc(OC)c(OC)cc2[C@H]2C(=O)c3cc4c(cc3[C@H]21)OCO4
InChIInChI=1S/C22H19NO6/c1-4-5-23-20-12-7-17-18(29-10-28-17)8-13(12)21(24)19(20)11-6-15(26-2)16(27-3)9-14(11)22(23)25/h4,6-9,19-20H,1,5,10H2,2-3H3/t19-,20-/m1/s1
InChIKeyVUSLGSIKCKVEDQ-WOJBJXKFSA-N
XLogP3.10
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione?
The IUPAC name of (1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione (CID 10691956) is (1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione.
What is the SMILES notation for (1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione?
The canonical SMILES for (1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione is C=CCN1C(=O)c2cc(OC)c(OC)cc2[C@H]2C(=O)c3cc4c(cc3[C@H]21)OCO4.
What is the InChIKey of (1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione?
The InChIKey is VUSLGSIKCKVEDQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H19NO6/c1-4-5-23-20-12-7-17-18(29-10-28-17)8-13(12)21(24)19(20)11-6-15(26-2)16(27-3)9-14(11)22(23)25/h4,6-9,19-20H,1,5,10H2,2-3H3/t19-,20-/m1/s1.
What are the key properties of (1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione?
(1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione has a molecular weight of 393.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-15,16-dimethoxy-20-prop-2-enyl-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene-11,19-dione is sourced from PubChem (CID 10691956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).