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

C45H63BrF2O4 — CID 70532455

IUPAC(1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(Br)C=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H63BrF2O4/c1-8-49-31(3)52-42(4,5)45(47,48)24-21-30(2)36-19-20-37-41-38(22-23-43(36,37)6)44(7)34(26-39(41)46)25-35(50-28-32-15-11-9-12-16-32)27-40(44)51-29-33-17-13-10-14-18-33/h9-18,26,30-31,35-41H,8,19-25,27-29H2,1-7H3/t30-,31?,35-,36-,37+,38+,39?,40+,41+,43-,44+/m1/s1
InChIKeyBMZJYDYQZVOOCD-MZGFBHLPSA-N
MW785.90 g/mol
LogP11.95
Rot. Bonds15

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

(1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 70532455) has the molecular formula C45H63BrF2O4 and a molecular weight of 785.90 g/mol. Its IUPAC name is (1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID70532455
Molecular FormulaC45H63BrF2O4
Molecular Weight785.90 g/mol
Exact Mass784.39
IUPAC Name(1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(Br)C=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H63BrF2O4/c1-8-49-31(3)52-42(4,5)45(47,48)24-21-30(2)36-19-20-37-41-38(22-23-43(36,37)6)44(7)34(26-39(41)46)25-35(50-28-32-15-11-9-12-16-32)27-40(44)51-29-33-17-13-10-14-18-33/h9-18,26,30-31,35-41H,8,19-25,27-29H2,1-7H3/t30-,31?,35-,36-,37+,38+,39?,40+,41+,43-,44+/m1/s1
InChIKeyBMZJYDYQZVOOCD-MZGFBHLPSA-N
XLogP11.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.90
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 70532455) is (1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(Br)C=C4C[C@@H](OCc5ccccc5)C[C@H](OCc5ccccc5)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is BMZJYDYQZVOOCD-MZGFBHLPSA-N. The full InChI is InChI=1S/C45H63BrF2O4/c1-8-49-31(3)52-42(4,5)45(47,48)24-21-30(2)36-19-20-37-41-38(22-23-43(36,37)6)44(7)34(26-39(41)46)25-35(50-28-32-15-11-9-12-16-32)27-40(44)51-29-33-17-13-10-14-18-33/h9-18,26,30-31,35-41H,8,19-25,27-29H2,1-7H3/t30-,31?,35-,36-,37+,38+,39?,40+,41+,43-,44+/m1/s1.
What are the key properties of (1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 785.90 g/mol, XLogP of 11.95, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8S,9S,10R,13R,14S,17R)-7-bromo-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 70532455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).