(1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one

C31H33ClN2O5 — CID 131878145

IUPAC(1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one
SMILESCOc1cc2c(cc1OC)[C@]1(CCCl)[C@@H]3C[C@H]4C(=CCO[C@H]5CC(=O)N2[C@H]1[C@H]54)CN3C(=O)Cc1ccccc1
InChIInChI=1S/C31H33ClN2O5/c1-37-23-14-21-22(15-24(23)38-2)34-28(36)16-25-29-20-13-26(31(21,9-10-32)30(29)34)33(17-19(20)8-11-39-25)27(35)12-18-6-4-3-5-7-18/h3-8,14-15,20,25-26,29-30H,9-13,16-17H2,1-2H3/t20-,25-,26-,29-,30-,31+/m0/s1
InChIKeyHSQGPMQTEPQWGD-CQEFNERMSA-N
MW549.07 g/mol
LogP4.10
Rot. Bonds6

About (1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one

(1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one (PubChem CID 131878145) has the molecular formula C31H33ClN2O5 and a molecular weight of 549.07 g/mol. Its IUPAC name is (1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one.

Molecular Properties

Compound Name(1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one
PubChem CID131878145
Molecular FormulaC31H33ClN2O5
Molecular Weight549.07 g/mol
Exact Mass548.21
IUPAC Name(1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one
SMILESCOc1cc2c(cc1OC)[C@]1(CCCl)[C@@H]3C[C@H]4C(=CCO[C@H]5CC(=O)N2[C@H]1[C@H]54)CN3C(=O)Cc1ccccc1
InChIInChI=1S/C31H33ClN2O5/c1-37-23-14-21-22(15-24(23)38-2)34-28(36)16-25-29-20-13-26(31(21,9-10-32)30(29)34)33(17-19(20)8-11-39-25)27(35)12-18-6-4-3-5-7-18/h3-8,14-15,20,25-26,29-30H,9-13,16-17H2,1-2H3/t20-,25-,26-,29-,30-,31+/m0/s1
InChIKeyHSQGPMQTEPQWGD-CQEFNERMSA-N
XLogP4.10
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.07
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one?
The IUPAC name of (1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one (CID 131878145) is (1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one.
What is the SMILES notation for (1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one?
The canonical SMILES for (1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one is COc1cc2c(cc1OC)[C@]1(CCCl)[C@@H]3C[C@H]4C(=CCO[C@H]5CC(=O)N2[C@H]1[C@H]54)CN3C(=O)Cc1ccccc1.
What is the InChIKey of (1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one?
The InChIKey is HSQGPMQTEPQWGD-CQEFNERMSA-N. The full InChI is InChI=1S/C31H33ClN2O5/c1-37-23-14-21-22(15-24(23)38-2)34-28(36)16-25-29-20-13-26(31(21,9-10-32)30(29)34)33(17-19(20)8-11-39-25)27(35)12-18-6-4-3-5-7-18/h3-8,14-15,20,25-26,29-30H,9-13,16-17H2,1-2H3/t20-,25-,26-,29-,30-,31+/m0/s1.
What are the key properties of (1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one?
(1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one has a molecular weight of 549.07 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,13S,20S,22R)-3-(2-chloroethyl)-6,7-dimethoxy-19-(2-phenylacetyl)-14-oxa-10,19-diazahexacyclo[11.9.0.02,10.03,20.04,9.017,22]docosa-4,6,8,16-tetraen-11-one is sourced from PubChem (CID 131878145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).