ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene

C46H63N3O9 — CID 145463255

About ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene

ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene (PubChem CID 145463255) has the molecular formula C46H63N3O9 and a molecular weight of 802.02 g/mol. Its IUPAC name is ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene.

Molecular Properties

• Compound Name: ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene
• PubChem CID: 145463255
• Molecular Formula: C46H63N3O9
• Molecular Weight: 802.02 g/mol
• Exact Mass: 801.46
• IUPAC Name: ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene
• SMILES: C=CC.CC.CC12CCC3c4ccc(O)cc4CCC3C1CC[C@H]2OCCC(=O)NCCOCCOCC(=O)Nc1ccc(OCc2ccccc2)c(C(N)=O)c1O
• InChI: InChI=1S/C41H51N3O9.C3H6.C2H6/c1-41-17-15-30-29-10-8-28(45)23-27(29)7-9-31(30)32(41)11-14-35(41)52-19-16-36(46)43-18-20-50-21-22-51-25-37(47)44-33-12-13-34(38(39(33)48)40(42)49)53-24-26-5-3-2-4-6-26;1-3-2;1-2/h2-6,8,10,12-13,23,30-32,35,45,48H,7,9,11,14-22,24-25H2,1H3,(H2,42,49)(H,43,46)(H,44,47);3H,1H2,2H3;1-2H3/t30?,31?,32?,35-,41?;;/m1../s1
• InChIKey: RQBKNOGPCXZQRU-LPVLKYFLSA-N
• XLogP: 7.41
• TPSA: 178.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.02
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene?

The IUPAC name of ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene (CID 145463255) is ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene.

What is the SMILES notation for ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene?

The canonical SMILES for ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene is C=CC.CC.CC12CCC3c4ccc(O)cc4CCC3C1CC[C@H]2OCCC(=O)NCCOCCOCC(=O)Nc1ccc(OCc2ccccc2)c(C(N)=O)c1O.

What is the InChIKey of ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene?

The InChIKey is RQBKNOGPCXZQRU-LPVLKYFLSA-N. The full InChI is InChI=1S/C41H51N3O9.C3H6.C2H6/c1-41-17-15-30-29-10-8-28(45)23-27(29)7-9-31(30)32(41)11-14-35(41)52-19-16-36(46)43-18-20-50-21-22-51-25-37(47)44-33-12-13-34(38(39(33)48)40(42)49)53-24-26-5-3-2-4-6-26;1-3-2;1-2/h2-6,8,10,12-13,23,30-32,35,45,48H,7,9,11,14-22,24-25H2,1H3,(H2,42,49)(H,43,46)(H,44,47);3H,1H2,2H3;1-2H3/t30?,31?,32?,35-,41?;;/m1../s1.

What are the key properties of ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene?

ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene has a molecular weight of 802.02 g/mol, XLogP of 7.41, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-hydroxy-3-[[2-[2-[2-[3-[[(17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propanoylamino]ethoxy]ethoxy]acetyl]amino]-6-phenylmethoxybenzamide;prop-1-ene is sourced from PubChem (CID 145463255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).