5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate

C30H41FO5 — CID 22941806

IUPAC5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate
SMILESCC(=O)OCCCCC[C@@H]1Cc2cc(OC3CCCCO3)ccc2[C@@H]2[C@@H]1[C@@H]1CCC(=O)[C@@]1(C)C[C@@H]2F
InChIInChI=1S/C30H41FO5/c1-19(32)34-14-6-3-4-8-20-16-21-17-22(36-27-9-5-7-15-35-27)10-11-23(21)29-25(31)18-30(2)24(28(20)29)12-13-26(30)33/h10-11,17,20,24-25,27-29H,3-9,12-16,18H2,1-2H3/t20-,24+,25+,27?,28+,29+,30+/m1/s1
InChIKeyPUEKDNNSQRNALV-AEUDZVAASA-N
MW500.65 g/mol
LogP6.31
Rot. Bonds8

About 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate

5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate (PubChem CID 22941806) has the molecular formula C30H41FO5 and a molecular weight of 500.65 g/mol. Its IUPAC name is 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate.

Molecular Properties

Compound Name5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate
PubChem CID22941806
Molecular FormulaC30H41FO5
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate
SMILESCC(=O)OCCCCC[C@@H]1Cc2cc(OC3CCCCO3)ccc2[C@@H]2[C@@H]1[C@@H]1CCC(=O)[C@@]1(C)C[C@@H]2F
InChIInChI=1S/C30H41FO5/c1-19(32)34-14-6-3-4-8-20-16-21-17-22(36-27-9-5-7-15-35-27)10-11-23(21)29-25(31)18-30(2)24(28(20)29)12-13-26(30)33/h10-11,17,20,24-25,27-29H,3-9,12-16,18H2,1-2H3/t20-,24+,25+,27?,28+,29+,30+/m1/s1
InChIKeyPUEKDNNSQRNALV-AEUDZVAASA-N
XLogP6.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate?
The IUPAC name of 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate (CID 22941806) is 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate.
What is the SMILES notation for 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate?
The canonical SMILES for 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate is CC(=O)OCCCCC[C@@H]1Cc2cc(OC3CCCCO3)ccc2[C@@H]2[C@@H]1[C@@H]1CCC(=O)[C@@]1(C)C[C@@H]2F.
What is the InChIKey of 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate?
The InChIKey is PUEKDNNSQRNALV-AEUDZVAASA-N. The full InChI is InChI=1S/C30H41FO5/c1-19(32)34-14-6-3-4-8-20-16-21-17-22(36-27-9-5-7-15-35-27)10-11-23(21)29-25(31)18-30(2)24(28(20)29)12-13-26(30)33/h10-11,17,20,24-25,27-29H,3-9,12-16,18H2,1-2H3/t20-,24+,25+,27?,28+,29+,30+/m1/s1.
What are the key properties of 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate?
5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate has a molecular weight of 500.65 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-3-(oxan-2-yloxy)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl]pentyl acetate is sourced from PubChem (CID 22941806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).