2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

C44H49NO6S — CID 59649980

IUPAC2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCC(C)C1=CC2=CCC3C(C)(C(=O)OCCOCCOCCn4c(=O)c5ccc6sc7ccccc7c7ccc(c4=O)c5c67)CCCC3(C)C2CC1
InChIInChI=1S/C44H49NO6S/c1-27(2)28-10-15-34-29(26-28)11-17-37-43(34,3)18-7-19-44(37,4)42(48)51-25-24-50-23-22-49-21-20-45-40(46)32-13-12-31-30-8-5-6-9-35(30)52-36-16-14-33(41(45)47)38(32)39(31)36/h5-6,8-9,11-14,16,26-27,34,37H,7,10,15,17-25H2,1-4H3
InChIKeyQJAUWVMHLVTEMU-UHFFFAOYSA-N
MW719.94 g/mol
LogP9.03
Rot. Bonds11

About 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (PubChem CID 59649980) has the molecular formula C44H49NO6S and a molecular weight of 719.94 g/mol. Its IUPAC name is 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
PubChem CID59649980
Molecular FormulaC44H49NO6S
Molecular Weight719.94 g/mol
Exact Mass719.33
IUPAC Name2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
SMILESCC(C)C1=CC2=CCC3C(C)(C(=O)OCCOCCOCCn4c(=O)c5ccc6sc7ccccc7c7ccc(c4=O)c5c67)CCCC3(C)C2CC1
InChIInChI=1S/C44H49NO6S/c1-27(2)28-10-15-34-29(26-28)11-17-37-43(34,3)18-7-19-44(37,4)42(48)51-25-24-50-23-22-49-21-20-45-40(46)32-13-12-31-30-8-5-6-9-35(30)52-36-16-14-33(41(45)47)38(32)39(31)36/h5-6,8-9,11-14,16,26-27,34,37H,7,10,15,17-25H2,1-4H3
InChIKeyQJAUWVMHLVTEMU-UHFFFAOYSA-N
XLogP9.03
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.94
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The IUPAC name of 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate (CID 59649980) is 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate.
What is the SMILES notation for 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The canonical SMILES for 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is CC(C)C1=CC2=CCC3C(C)(C(=O)OCCOCCOCCn4c(=O)c5ccc6sc7ccccc7c7ccc(c4=O)c5c67)CCCC3(C)C2CC1.
What is the InChIKey of 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
The InChIKey is QJAUWVMHLVTEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49NO6S/c1-27(2)28-10-15-34-29(26-28)11-17-37-43(34,3)18-7-19-44(37,4)42(48)51-25-24-50-23-22-49-21-20-45-40(46)32-13-12-31-30-8-5-6-9-35(30)52-36-16-14-33(41(45)47)38(32)39(31)36/h5-6,8-9,11-14,16,26-27,34,37H,7,10,15,17-25H2,1-4H3.
What are the key properties of 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate?
2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate has a molecular weight of 719.94 g/mol, XLogP of 9.03, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaen-14-yl)ethoxy]ethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 59649980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).