(1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C41H68F2O7 — CID 54392381

IUPAC(1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H68F2O7/c1-8-45-28(3)49-37(4,5)41(42,43)22-19-27(2)31-17-18-32-30-16-15-29-25-40(44,50-36-14-10-12-24-47-36)26-34(48-35-13-9-11-23-46-35)39(29,7)33(30)20-21-38(31,32)6/h15,27-28,30-36,44H,8-14,16-26H2,1-7H3/t27-,28?,30+,31-,32+,33+,34+,35?,36?,38-,39+,40+/m1/s1
InChIKeyVHOJIOYKSLPGLF-KOGUIMDHSA-N
MW710.98 g/mol
LogP9.55
Rot. Bonds13

About (1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 54392381) has the molecular formula C41H68F2O7 and a molecular weight of 710.98 g/mol. Its IUPAC name is (1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID54392381
Molecular FormulaC41H68F2O7
Molecular Weight710.98 g/mol
Exact Mass710.49
IUPAC Name(1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H68F2O7/c1-8-45-28(3)49-37(4,5)41(42,43)22-19-27(2)31-17-18-32-30-16-15-29-25-40(44,50-36-14-10-12-24-47-36)26-34(48-35-13-9-11-23-46-35)39(29,7)33(30)20-21-38(31,32)6/h15,27-28,30-36,44H,8-14,16-26H2,1-7H3/t27-,28?,30+,31-,32+,33+,34+,35?,36?,38-,39+,40+/m1/s1
InChIKeyVHOJIOYKSLPGLF-KOGUIMDHSA-N
XLogP9.55
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.98
LogP ≤ 59.55
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 54392381) is (1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CCOC(C)OC(C)(C)C(F)(F)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is VHOJIOYKSLPGLF-KOGUIMDHSA-N. The full InChI is InChI=1S/C41H68F2O7/c1-8-45-28(3)49-37(4,5)41(42,43)22-19-27(2)31-17-18-32-30-16-15-29-25-40(44,50-36-14-10-12-24-47-36)26-34(48-35-13-9-11-23-46-35)39(29,7)33(30)20-21-38(31,32)6/h15,27-28,30-36,44H,8-14,16-26H2,1-7H3/t27-,28?,30+,31-,32+,33+,34+,35?,36?,38-,39+,40+/m1/s1.
What are the key properties of (1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 710.98 g/mol, XLogP of 9.55, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 54392381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).