16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride

C33H42ClNO5 — CID 44655359

IUPAC16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride
SMILESCOc1c2c(cc3c1C(C#CC1(O)CC4C5CCC6=CC(=O)CCC6(C)C5CCC4(C)C1)[NH+](C)CC3)OCO2.[Cl-]
InChIInChI=1S/C33H41NO5.ClH/c1-31-11-8-24-23(6-5-21-16-22(35)7-12-32(21,24)2)25(31)17-33(36,18-31)13-9-26-28-20(10-14-34(26)3)15-27-29(30(28)37-4)39-19-38-27;/h15-16,23-26,36H,5-8,10-12,14,17-19H2,1-4H3;1H
InChIKeyXPVTVAQBCDHYBE-UHFFFAOYSA-N
MW568.15 g/mol
LogP0.81
Rot. Bonds1

About 16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride

16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride (PubChem CID 44655359) has the molecular formula C33H42ClNO5 and a molecular weight of 568.15 g/mol. Its IUPAC name is 16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride.

Molecular Properties

Compound Name16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride
PubChem CID44655359
Molecular FormulaC33H42ClNO5
Molecular Weight568.15 g/mol
Exact Mass567.28
IUPAC Name16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride
SMILESCOc1c2c(cc3c1C(C#CC1(O)CC4C5CCC6=CC(=O)CCC6(C)C5CCC4(C)C1)[NH+](C)CC3)OCO2.[Cl-]
InChIInChI=1S/C33H41NO5.ClH/c1-31-11-8-24-23(6-5-21-16-22(35)7-12-32(21,24)2)25(31)17-33(36,18-31)13-9-26-28-20(10-14-34(26)3)15-27-29(30(28)37-4)39-19-38-27;/h15-16,23-26,36H,5-8,10-12,14,17-19H2,1-4H3;1H
InChIKeyXPVTVAQBCDHYBE-UHFFFAOYSA-N
XLogP0.81
TPSA69.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.15
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride?
The IUPAC name of 16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride (CID 44655359) is 16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride.
What is the SMILES notation for 16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride?
The canonical SMILES for 16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride is COc1c2c(cc3c1C(C#CC1(O)CC4C5CCC6=CC(=O)CCC6(C)C5CCC4(C)C1)[NH+](C)CC3)OCO2.[Cl-].
What is the InChIKey of 16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride?
The InChIKey is XPVTVAQBCDHYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO5.ClH/c1-31-11-8-24-23(6-5-21-16-22(35)7-12-32(21,24)2)25(31)17-33(36,18-31)13-9-26-28-20(10-14-34(26)3)15-27-29(30(28)37-4)39-19-38-27;/h15-16,23-26,36H,5-8,10-12,14,17-19H2,1-4H3;1H.
What are the key properties of 16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride?
16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride has a molecular weight of 568.15 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-16-[2-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethynyl]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-3-one chloride is sourced from PubChem (CID 44655359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).