(2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione

C27H39NO6 — CID 172640750

IUPAC(2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione
SMILESCOc1cc2cc(OC)c1OCCCCCOC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C27H39NO6/c1-31-22-17-20-18-23(32-2)25(22)33-15-9-4-10-16-34-27(30)21-13-7-8-14-28(21)26(29)24(20)19-11-5-3-6-12-19/h17-19,21,24H,3-16H2,1-2H3/t21-,24-/m0/s1
InChIKeyMMBHTRMJIYZADY-URXFXBBRSA-N
MW473.61 g/mol
LogP4.85
Rot. Bonds3

About (2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione

(2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione (PubChem CID 172640750) has the molecular formula C27H39NO6 and a molecular weight of 473.61 g/mol. Its IUPAC name is (2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione.

Molecular Properties

Compound Name(2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione
PubChem CID172640750
Molecular FormulaC27H39NO6
Molecular Weight473.61 g/mol
Exact Mass473.28
IUPAC Name(2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione
SMILESCOc1cc2cc(OC)c1OCCCCCOC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C27H39NO6/c1-31-22-17-20-18-23(32-2)25(22)33-15-9-4-10-16-34-27(30)21-13-7-8-14-28(21)26(29)24(20)19-11-5-3-6-12-19/h17-19,21,24H,3-16H2,1-2H3/t21-,24-/m0/s1
InChIKeyMMBHTRMJIYZADY-URXFXBBRSA-N
XLogP4.85
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione?
The IUPAC name of (2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione (CID 172640750) is (2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione.
What is the SMILES notation for (2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione?
The canonical SMILES for (2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione is COc1cc2cc(OC)c1OCCCCCOC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1.
What is the InChIKey of (2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione?
The InChIKey is MMBHTRMJIYZADY-URXFXBBRSA-N. The full InChI is InChI=1S/C27H39NO6/c1-31-22-17-20-18-23(32-2)25(22)33-15-9-4-10-16-34-27(30)21-13-7-8-14-28(21)26(29)24(20)19-11-5-3-6-12-19/h17-19,21,24H,3-16H2,1-2H3/t21-,24-/m0/s1.
What are the key properties of (2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione?
(2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione has a molecular weight of 473.61 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-2-cyclohexyl-19,22-dimethoxy-11,17-dioxa-4-azatricyclo[16.2.2.04,9]docosa-1(20),18,21-triene-3,10-dione is sourced from PubChem (CID 172640750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).