[(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate

C52H70F2O7S — CID 54456701

IUPAC[(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C52H70F2O7S/c1-8-57-37(3)61-49(4,5)52(53,54)30-27-40(35-60-62(55,56)43-22-19-36(2)20-23-43)45-25-26-46-44-24-21-41-31-42(58-33-38-15-11-9-12-16-38)32-48(59-34-39-17-13-10-14-18-39)51(41,7)47(44)28-29-50(45,46)6/h9-23,37,40,42,44-48H,8,24-35H2,1-7H3/t37?,40-,42+,44-,45+,46-,47-,48-,50+,51-/m0/s1
InChIKeyWYRQFSTZHZGLQP-CCHZRNCOSA-N
MW877.19 g/mol
LogP12.27
Rot. Bonds19

About [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate

[(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate (PubChem CID 54456701) has the molecular formula C52H70F2O7S and a molecular weight of 877.19 g/mol. Its IUPAC name is [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate
PubChem CID54456701
Molecular FormulaC52H70F2O7S
Molecular Weight877.19 g/mol
Exact Mass876.48
IUPAC Name[(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C52H70F2O7S/c1-8-57-37(3)61-49(4,5)52(53,54)30-27-40(35-60-62(55,56)43-22-19-36(2)20-23-43)45-25-26-46-44-24-21-41-31-42(58-33-38-15-11-9-12-16-38)32-48(59-34-39-17-13-10-14-18-39)51(41,7)47(44)28-29-50(45,46)6/h9-23,37,40,42,44-48H,8,24-35H2,1-7H3/t37?,40-,42+,44-,45+,46-,47-,48-,50+,51-/m0/s1
InChIKeyWYRQFSTZHZGLQP-CCHZRNCOSA-N
XLogP12.27
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.19
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate (CID 54456701) is [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate is CCOC(C)OC(C)(C)C(F)(F)CC[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate?
The InChIKey is WYRQFSTZHZGLQP-CCHZRNCOSA-N. The full InChI is InChI=1S/C52H70F2O7S/c1-8-57-37(3)61-49(4,5)52(53,54)30-27-40(35-60-62(55,56)43-22-19-36(2)20-23-43)45-25-26-46-44-24-21-41-31-42(58-33-38-15-11-9-12-16-38)32-48(59-34-39-17-13-10-14-18-39)51(41,7)47(44)28-29-50(45,46)6/h9-23,37,40,42,44-48H,8,24-35H2,1-7H3/t37?,40-,42+,44-,45+,46-,47-,48-,50+,51-/m0/s1.
What are the key properties of [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate?
[(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate has a molecular weight of 877.19 g/mol, XLogP of 12.27, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54456701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).