[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate

C30H41FO9 — CID 22813671

About [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate

[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate (PubChem CID 22813671) has the molecular formula C30H41FO9 and a molecular weight of 564.65 g/mol. Its IUPAC name is [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate.

Molecular Properties

• Compound Name: [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate
• PubChem CID: 22813671
• Molecular Formula: C30H41FO9
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.27
• IUPAC Name: [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate
• SMILES: CCCOC(=O)O[C@]1(C(=O)COC(=O)OCC(C)C)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
• InChI: InChI=1S/C30H41FO9/c1-6-11-37-27(36)40-30(24(34)16-39-26(35)38-15-17(2)3)10-8-20-19-13-22(31)21-12-18(32)7-9-28(21,4)25(19)23(33)14-29(20,30)5/h7,9,12,17,19-20,22-23,25,33H,6,8,10-11,13-16H2,1-5H3/t19-,20-,22-,23?,25+,28-,29-,30-/m0/s1
• InChIKey: WJJHRRUIMJKTBJ-RLVHHYSXSA-N
• XLogP: 4.89
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate?

The IUPAC name of [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate (CID 22813671) is [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate.

What is the SMILES notation for [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate?

The canonical SMILES for [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate is CCCOC(=O)O[C@]1(C(=O)COC(=O)OCC(C)C)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.

What is the InChIKey of [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate?

The InChIKey is WJJHRRUIMJKTBJ-RLVHHYSXSA-N. The full InChI is InChI=1S/C30H41FO9/c1-6-11-37-27(36)40-30(24(34)16-39-26(35)38-15-17(2)3)10-8-20-19-13-22(31)21-12-18(32)7-9-28(21,4)25(19)23(33)14-29(20,30)5/h7,9,12,17,19-20,22-23,25,33H,6,8,10-11,13-16H2,1-5H3/t19-,20-,22-,23?,25+,28-,29-,30-/m0/s1.

What are the key properties of [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate?

[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate has a molecular weight of 564.65 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate is sourced from PubChem (CID 22813671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).