[2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C29H37FO8 — CID 10864401

About [2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

[2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 10864401) has the molecular formula C29H37FO8 and a molecular weight of 532.61 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
• PubChem CID: 10864401
• Molecular Formula: C29H37FO8
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.25
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
• SMILES: CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)CC)C[C@@]21C
• InChI: InChI=1S/C29H37FO8/c1-6-24(34)36-16-22(33)28(38-17(3)31)13-11-20-21-9-8-18-14-19(32)10-12-26(18,4)29(21,30)23(15-27(20,28)5)37-25(35)7-2/h10,12,14,20-21,23H,6-9,11,13,15-16H2,1-5H3/t20-,21-,23-,26-,27-,28-,29-/m0/s1
• InChIKey: WINUHXPZKAUBSM-ZYDRBKRKSA-N
• XLogP: 4.14
• TPSA: 113.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?

The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 10864401) is [2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?

The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)CC)C[C@@]21C.

What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?

The InChIKey is WINUHXPZKAUBSM-ZYDRBKRKSA-N. The full InChI is InChI=1S/C29H37FO8/c1-6-24(34)36-16-22(33)28(38-17(3)31)13-11-20-21-9-8-18-14-19(32)10-12-26(18,4)29(21,30)23(15-27(20,28)5)37-25(35)7-2/h10,12,14,20-21,23H,6-9,11,13,15-16H2,1-5H3/t20-,21-,23-,26-,27-,28-,29-/m0/s1.

What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?

[2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 532.61 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,11S,13S,14S,17R)-17-acetyloxy-9-fluoro-10,13-dimethyl-3-oxo-11-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 10864401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).