(14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

C26H28Cl3NO4 — CID 176792479

IUPAC(14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
SMILESCCCCCCOc1c(OC)ccc2c1[C@@H](C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2)OCO4
InChIInChI=1S/C26H28Cl3NO4/c1-3-4-5-6-11-32-24-20(31-2)8-7-17-12-19-18-14-22-21(33-15-34-22)13-16(18)9-10-30(19)25(23(17)24)26(27,28)29/h7-8,12-14,25H,3-6,9-11,15H2,1-2H3/t25-/m0/s1
InChIKeyCNQBBLOTMIOERY-VWLOTQADSA-N
MW524.87 g/mol
LogP7.16
Rot. Bonds7

About (14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene

(14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (PubChem CID 176792479) has the molecular formula C26H28Cl3NO4 and a molecular weight of 524.87 g/mol. Its IUPAC name is (14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.

Molecular Properties

Compound Name(14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
PubChem CID176792479
Molecular FormulaC26H28Cl3NO4
Molecular Weight524.87 g/mol
Exact Mass523.11
IUPAC Name(14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
SMILESCCCCCCOc1c(OC)ccc2c1[C@@H](C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2)OCO4
InChIInChI=1S/C26H28Cl3NO4/c1-3-4-5-6-11-32-24-20(31-2)8-7-17-12-19-18-14-22-21(33-15-34-22)13-16(18)9-10-30(19)25(23(17)24)26(27,28)29/h7-8,12-14,25H,3-6,9-11,15H2,1-2H3/t25-/m0/s1
InChIKeyCNQBBLOTMIOERY-VWLOTQADSA-N
XLogP7.16
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
The IUPAC name of (14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene (CID 176792479) is (14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene.
What is the SMILES notation for (14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
The canonical SMILES for (14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is CCCCCCOc1c(OC)ccc2c1[C@@H](C(Cl)(Cl)Cl)N1CCc3cc4c(cc3C1=C2)OCO4.
What is the InChIKey of (14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
The InChIKey is CNQBBLOTMIOERY-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28Cl3NO4/c1-3-4-5-6-11-32-24-20(31-2)8-7-17-12-19-18-14-22-21(33-15-34-22)13-16(18)9-10-30(19)25(23(17)24)26(27,28)29/h7-8,12-14,25H,3-6,9-11,15H2,1-2H3/t25-/m0/s1.
What are the key properties of (14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene?
(14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene has a molecular weight of 524.87 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-16-hexoxy-17-methoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene is sourced from PubChem (CID 176792479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).