2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane

C48H72O8S — CID 14409339

IUPAC2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
SMILESC[C@H](CC(CC(C)(C)OC1CCCCO1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C48H72O8S/c1-33(29-37(57(49,50)36-15-7-6-8-16-36)32-46(2,3)56-45-19-11-14-28-53-45)39-22-23-40-38-21-20-34-30-35(54-43-17-9-12-26-51-43)31-42(55-44-18-10-13-27-52-44)48(34,5)41(38)24-25-47(39,40)4/h6-8,15-16,20-21,33,35,37,39-45H,9-14,17-19,22-32H2,1-5H3/t33-,35-,37?,39-,40+,41+,42+,43?,44?,45?,47-,48+/m1/s1
InChIKeyASNZIUGXPCEAJX-WBYWYAFOSA-N
MW809.16 g/mol
LogP10.50
Rot. Bonds13

About 2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane

2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane (PubChem CID 14409339) has the molecular formula C48H72O8S and a molecular weight of 809.16 g/mol. Its IUPAC name is 2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane.

Molecular Properties

Compound Name2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
PubChem CID14409339
Molecular FormulaC48H72O8S
Molecular Weight809.16 g/mol
Exact Mass808.49
IUPAC Name2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane
SMILESC[C@H](CC(CC(C)(C)OC1CCCCO1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C48H72O8S/c1-33(29-37(57(49,50)36-15-7-6-8-16-36)32-46(2,3)56-45-19-11-14-28-53-45)39-22-23-40-38-21-20-34-30-35(54-43-17-9-12-26-51-43)31-42(55-44-18-10-13-27-52-44)48(34,5)41(38)24-25-47(39,40)4/h6-8,15-16,20-21,33,35,37,39-45H,9-14,17-19,22-32H2,1-5H3/t33-,35-,37?,39-,40+,41+,42+,43?,44?,45?,47-,48+/m1/s1
InChIKeyASNZIUGXPCEAJX-WBYWYAFOSA-N
XLogP10.50
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.16
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
The IUPAC name of 2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane (CID 14409339) is 2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane.
What is the SMILES notation for 2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
The canonical SMILES for 2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane is C[C@H](CC(CC(C)(C)OC1CCCCO1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
The InChIKey is ASNZIUGXPCEAJX-WBYWYAFOSA-N. The full InChI is InChI=1S/C48H72O8S/c1-33(29-37(57(49,50)36-15-7-6-8-16-36)32-46(2,3)56-45-19-11-14-28-53-45)39-22-23-40-38-21-20-34-30-35(54-43-17-9-12-26-51-43)31-42(55-44-18-10-13-27-52-44)48(34,5)41(38)24-25-47(39,40)4/h6-8,15-16,20-21,33,35,37,39-45H,9-14,17-19,22-32H2,1-5H3/t33-,35-,37?,39-,40+,41+,42+,43?,44?,45?,47-,48+/m1/s1.
What are the key properties of 2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane?
2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane has a molecular weight of 809.16 g/mol, XLogP of 10.50, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R,9S,10R,13R,14R,17R)-17-[(2R)-4-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-10,13-dimethyl-1-(oxan-2-yloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane is sourced from PubChem (CID 14409339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).