[6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride

C52H60ClN3O3 — CID 162643923

IUPAC[6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)C(c6cccnc6)=CC[C@@H]54)C3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
InChIInChI=1S/C52H60N3O3.ClH/c1-7-54(8-2)36-18-21-42-47(31-36)58-48-32-37(55(9-3)10-4)19-22-43(48)49(42)39-15-11-12-16-40(39)50(56)57-38-25-27-51(5)35(30-38)17-20-41-45-24-23-44(34-14-13-29-53-33-34)52(45,6)28-26-46(41)51;/h11-19,21-23,29,31-33,38,41,45-46H,7-10,20,24-28,30H2,1-6H3;1H/q+1;/p-1/t38-,41-,45-,46-,51-,52+;/m0./s1
InChIKeyUBAPYODGIDUTHG-IAANOQIVSA-M
MW810.52 g/mol
LogP8.44
Rot. Bonds9

About [6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride

[6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride (PubChem CID 162643923) has the molecular formula C52H60ClN3O3 and a molecular weight of 810.52 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride
PubChem CID162643923
Molecular FormulaC52H60ClN3O3
Molecular Weight810.52 g/mol
Exact Mass809.43
IUPAC Name[6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)C(c6cccnc6)=CC[C@@H]54)C3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
InChIInChI=1S/C52H60N3O3.ClH/c1-7-54(8-2)36-18-21-42-47(31-36)58-48-32-37(55(9-3)10-4)19-22-43(48)49(42)39-15-11-12-16-40(39)50(56)57-38-25-27-51(5)35(30-38)17-20-41-45-24-23-44(34-14-13-29-53-33-34)52(45,6)28-26-46(41)51;/h11-19,21-23,29,31-33,38,41,45-46H,7-10,20,24-28,30H2,1-6H3;1H/q+1;/p-1/t38-,41-,45-,46-,51-,52+;/m0./s1
InChIKeyUBAPYODGIDUTHG-IAANOQIVSA-M
XLogP8.44
TPSA58.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.52
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride?
The IUPAC name of [6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride (CID 162643923) is [6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride.
What is the SMILES notation for [6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride?
The canonical SMILES for [6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride is CCN(CC)c1ccc2c(-c3ccccc3C(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5[C@@H]4CC[C@]4(C)C(c6cccnc6)=CC[C@@H]54)C3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-].
What is the InChIKey of [6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride?
The InChIKey is UBAPYODGIDUTHG-IAANOQIVSA-M. The full InChI is InChI=1S/C52H60N3O3.ClH/c1-7-54(8-2)36-18-21-42-47(31-36)58-48-32-37(55(9-3)10-4)19-22-43(48)49(42)39-15-11-12-16-40(39)50(56)57-38-25-27-51(5)35(30-38)17-20-41-45-24-23-44(34-14-13-29-53-33-34)52(45,6)28-26-46(41)51;/h11-19,21-23,29,31-33,38,41,45-46H,7-10,20,24-28,30H2,1-6H3;1H/q+1;/p-1/t38-,41-,45-,46-,51-,52+;/m0./s1.
What are the key properties of [6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride?
[6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride has a molecular weight of 810.52 g/mol, XLogP of 8.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-[[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride is sourced from PubChem (CID 162643923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).