(13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C30H41FO5 — CID 59048356

IUPAC(13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCOCCOc1cc2c(cc1F)C1CC[C@@]3(C)C(CC[C@@]3(O)C#CCCOC3CCCCO3)C1CC2
InChIInChI=1S/C30H41FO5/c1-29-13-10-22-23(9-8-21-19-27(34-18-17-33-2)26(31)20-24(21)22)25(29)11-14-30(29,32)12-4-6-16-36-28-7-3-5-15-35-28/h19-20,22-23,25,28,32H,3,5-11,13-18H2,1-2H3/t22?,23?,25?,28?,29-,30-/m0/s1
InChIKeyONIUJKNBKHEBPL-QTDNECAJSA-N
MW500.65 g/mol
LogP5.37
Rot. Bonds7

About (13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 59048356) has the molecular formula C30H41FO5 and a molecular weight of 500.65 g/mol. Its IUPAC name is (13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
PubChem CID59048356
Molecular FormulaC30H41FO5
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name(13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
SMILESCOCCOc1cc2c(cc1F)C1CC[C@@]3(C)C(CC[C@@]3(O)C#CCCOC3CCCCO3)C1CC2
InChIInChI=1S/C30H41FO5/c1-29-13-10-22-23(9-8-21-19-27(34-18-17-33-2)26(31)20-24(21)22)25(29)11-14-30(29,32)12-4-6-16-36-28-7-3-5-15-35-28/h19-20,22-23,25,28,32H,3,5-11,13-18H2,1-2H3/t22?,23?,25?,28?,29-,30-/m0/s1
InChIKeyONIUJKNBKHEBPL-QTDNECAJSA-N
XLogP5.37
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 59048356) is (13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is COCCOc1cc2c(cc1F)C1CC[C@@]3(C)C(CC[C@@]3(O)C#CCCOC3CCCCO3)C1CC2.
What is the InChIKey of (13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is ONIUJKNBKHEBPL-QTDNECAJSA-N. The full InChI is InChI=1S/C30H41FO5/c1-29-13-10-22-23(9-8-21-19-27(34-18-17-33-2)26(31)20-24(21)22)25(29)11-14-30(29,32)12-4-6-16-36-28-7-3-5-15-35-28/h19-20,22-23,25,28,32H,3,5-11,13-18H2,1-2H3/t22?,23?,25?,28?,29-,30-/m0/s1.
What are the key properties of (13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?
(13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 500.65 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17S)-2-fluoro-3-(2-methoxyethoxy)-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 59048356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).