ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen

C28H42O8 — CID 153355273

About ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen

ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen (PubChem CID 153355273) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen.

Molecular Properties

• Compound Name: ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen
• PubChem CID: 153355273
• Molecular Formula: C28H42O8
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.29
• IUPAC Name: ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen
• SMILES: CC.C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1COC(=O)CCCC(=O)O.O=O
• InChI: InChI=1S/C26H36O6.C2H6.O2/c1-15-11-19-18-8-7-16-12-17(27)9-10-25(16,2)24(18)21(28)13-26(19,3)20(15)14-32-23(31)6-4-5-22(29)30;2*1-2/h9-10,12,15,18-21,24,28H,4-8,11,13-14H2,1-3H3,(H,29,30);1-2H3;/t15-,18?,19?,20?,21?,24?,25?,26?;;/m1../s1
• InChIKey: HJWIMPZLFCUQOF-RZYVDSFYSA-N
• XLogP: 5.02
• TPSA: 135.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen?

The IUPAC name of ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen (CID 153355273) is ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen.

What is the SMILES notation for ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen?

The canonical SMILES for ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen is CC.C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1COC(=O)CCCC(=O)O.O=O.

What is the InChIKey of ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen?

The InChIKey is HJWIMPZLFCUQOF-RZYVDSFYSA-N. The full InChI is InChI=1S/C26H36O6.C2H6.O2/c1-15-11-19-18-8-7-16-12-17(27)9-10-25(16,2)24(18)21(28)13-26(19,3)20(15)14-32-23(31)6-4-5-22(29)30;2*1-2/h9-10,12,15,18-21,24,28H,4-8,11,13-14H2,1-3H3,(H,29,30);1-2H3;/t15-,18?,19?,20?,21?,24?,25?,26?;;/m1../s1.

What are the key properties of ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen?

ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen has a molecular weight of 506.64 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methoxy]-5-oxopentanoic acid;molecular oxygen is sourced from PubChem (CID 153355273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).