(1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one

C23H31NO3 — CID 11143154

IUPAC(1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one
SMILESCOc1ccc2c(c1)C[C@H]1C(=O)N3[C@@H](O[C@@H]4C[C@H](C)CC[C@H]4C3(C)C)[C@@H]1C2
InChIInChI=1S/C23H31NO3/c1-13-5-8-19-20(9-13)27-22-18-11-14-6-7-16(26-4)10-15(14)12-17(18)21(25)24(22)23(19,2)3/h6-7,10,13,17-20,22H,5,8-9,11-12H2,1-4H3/t13-,17-,18-,19-,20-,22+/m1/s1
InChIKeySISLQGNYGQYMBE-HAMPUNSZSA-N
MW369.51 g/mol
LogP3.81
Rot. Bonds1

About (1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one

(1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one (PubChem CID 11143154) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one.

Molecular Properties

Compound Name(1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one
PubChem CID11143154
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one
SMILESCOc1ccc2c(c1)C[C@H]1C(=O)N3[C@@H](O[C@@H]4C[C@H](C)CC[C@H]4C3(C)C)[C@@H]1C2
InChIInChI=1S/C23H31NO3/c1-13-5-8-19-20(9-13)27-22-18-11-14-6-7-16(26-4)10-15(14)12-17(18)21(25)24(22)23(19,2)3/h6-7,10,13,17-20,22H,5,8-9,11-12H2,1-4H3/t13-,17-,18-,19-,20-,22+/m1/s1
InChIKeySISLQGNYGQYMBE-HAMPUNSZSA-N
XLogP3.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one?
The IUPAC name of (1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one (CID 11143154) is (1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one.
What is the SMILES notation for (1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one?
The canonical SMILES for (1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one is COc1ccc2c(c1)C[C@H]1C(=O)N3[C@@H](O[C@@H]4C[C@H](C)CC[C@H]4C3(C)C)[C@@H]1C2.
What is the InChIKey of (1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one?
The InChIKey is SISLQGNYGQYMBE-HAMPUNSZSA-N. The full InChI is InChI=1S/C23H31NO3/c1-13-5-8-19-20(9-13)27-22-18-11-14-6-7-16(26-4)10-15(14)12-17(18)21(25)24(22)23(19,2)3/h6-7,10,13,17-20,22H,5,8-9,11-12H2,1-4H3/t13-,17-,18-,19-,20-,22+/m1/s1.
What are the key properties of (1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one?
(1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one has a molecular weight of 369.51 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one is sourced from PubChem (CID 11143154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).