(1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione

C29H41NO6S — CID 135035481

IUPAC(1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione
SMILESCOC1=C2CCN(S(=O)(=O)c3ccc(C)cc3)CCCCCCCCCC[C@@]3(COC(=O)C[C@@H]13)CC2=O
InChIInChI=1S/C29H41NO6S/c1-22-11-13-23(14-12-22)37(33,34)30-17-10-8-6-4-3-5-7-9-16-29-20-26(31)24(15-18-30)28(35-2)25(29)19-27(32)36-21-29/h11-14,25H,3-10,15-21H2,1-2H3/t25-,29-/m0/s1
InChIKeyHFYAAULXHLCHMR-SVEHJYQDSA-N
MW531.72 g/mol
LogP5.32
Rot. Bonds3

About (1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione

(1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione (PubChem CID 135035481) has the molecular formula C29H41NO6S and a molecular weight of 531.72 g/mol. Its IUPAC name is (1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione.

Molecular Properties

Compound Name(1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione
PubChem CID135035481
Molecular FormulaC29H41NO6S
Molecular Weight531.72 g/mol
Exact Mass531.27
IUPAC Name(1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione
SMILESCOC1=C2CCN(S(=O)(=O)c3ccc(C)cc3)CCCCCCCCCC[C@@]3(COC(=O)C[C@@H]13)CC2=O
InChIInChI=1S/C29H41NO6S/c1-22-11-13-23(14-12-22)37(33,34)30-17-10-8-6-4-3-5-7-9-16-29-20-26(31)24(15-18-30)28(35-2)25(29)19-27(32)36-21-29/h11-14,25H,3-10,15-21H2,1-2H3/t25-,29-/m0/s1
InChIKeyHFYAAULXHLCHMR-SVEHJYQDSA-N
XLogP5.32
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione?
The IUPAC name of (1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione (CID 135035481) is (1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione.
What is the SMILES notation for (1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione?
The canonical SMILES for (1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione is COC1=C2CCN(S(=O)(=O)c3ccc(C)cc3)CCCCCCCCCC[C@@]3(COC(=O)C[C@@H]13)CC2=O.
What is the InChIKey of (1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione?
The InChIKey is HFYAAULXHLCHMR-SVEHJYQDSA-N. The full InChI is InChI=1S/C29H41NO6S/c1-22-11-13-23(14-12-22)37(33,34)30-17-10-8-6-4-3-5-7-9-16-29-20-26(31)24(15-18-30)28(35-2)25(29)19-27(32)36-21-29/h11-14,25H,3-10,15-21H2,1-2H3/t25-,29-/m0/s1.
What are the key properties of (1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione?
(1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione has a molecular weight of 531.72 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17R)-16-methoxy-12-(4-methylphenyl)sulfonyl-20-oxa-12-azatricyclo[13.6.2.01,17]tricos-15-ene-19,23-dione is sourced from PubChem (CID 135035481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).