(1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione

C25H29Cl2NO7 — CID 6712782

IUPAC(1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione
SMILESCC1(C)[C@H]2CC[C@@]13C(=O)N1C(=O)O[C@@H]([C@H]1Cl)C(Cl)(COCc1ccccc1)C(=O)OCCO[C@H]3C2
InChIInChI=1S/C25H29Cl2NO7/c1-23(2)16-8-9-24(23)17(12-16)33-10-11-34-21(30)25(27,14-32-13-15-6-4-3-5-7-15)18-19(26)28(20(24)29)22(31)35-18/h3-7,16-19H,8-14H2,1-2H3/t16-,17-,18-,19-,24+,25?/m0/s1
InChIKeyKTSSTDDKRACMDH-NUSOTDOXSA-N
MW526.41 g/mol
LogP3.86
Rot. Bonds4

About (1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione

(1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione (PubChem CID 6712782) has the molecular formula C25H29Cl2NO7 and a molecular weight of 526.41 g/mol. Its IUPAC name is (1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione.

Molecular Properties

Compound Name(1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione
PubChem CID6712782
Molecular FormulaC25H29Cl2NO7
Molecular Weight526.41 g/mol
Exact Mass525.13
IUPAC Name(1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione
SMILESCC1(C)[C@H]2CC[C@@]13C(=O)N1C(=O)O[C@@H]([C@H]1Cl)C(Cl)(COCc1ccccc1)C(=O)OCCO[C@H]3C2
InChIInChI=1S/C25H29Cl2NO7/c1-23(2)16-8-9-24(23)17(12-16)33-10-11-34-21(30)25(27,14-32-13-15-6-4-3-5-7-15)18-19(26)28(20(24)29)22(31)35-18/h3-7,16-19H,8-14H2,1-2H3/t16-,17-,18-,19-,24+,25?/m0/s1
InChIKeyKTSSTDDKRACMDH-NUSOTDOXSA-N
XLogP3.86
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione?
The IUPAC name of (1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione (CID 6712782) is (1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione.
What is the SMILES notation for (1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione?
The canonical SMILES for (1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione is CC1(C)[C@H]2CC[C@@]13C(=O)N1C(=O)O[C@@H]([C@H]1Cl)C(Cl)(COCc1ccccc1)C(=O)OCCO[C@H]3C2.
What is the InChIKey of (1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione?
The InChIKey is KTSSTDDKRACMDH-NUSOTDOXSA-N. The full InChI is InChI=1S/C25H29Cl2NO7/c1-23(2)16-8-9-24(23)17(12-16)33-10-11-34-21(30)25(27,14-32-13-15-6-4-3-5-7-15)18-19(26)28(20(24)29)22(31)35-18/h3-7,16-19H,8-14H2,1-2H3/t16-,17-,18-,19-,24+,25?/m0/s1.
What are the key properties of (1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione?
(1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione has a molecular weight of 526.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,13S,15S,19R)-7,19-dichloro-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione is sourced from PubChem (CID 6712782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).