[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate

C50H80FN5O15 — CID 160841683

About [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 160841683) has the molecular formula C50H80FN5O15 and a molecular weight of 1010.21 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 160841683
• Molecular Formula: C50H80FN5O15
• Molecular Weight: 1010.21 g/mol
• Exact Mass: 1009.56
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: COCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)CC(CCCNC(N)=O)C(=O)NCCN(C)C(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(C)C
• InChI: InChI=1S/C50H80FN5O15/c1-32(2)43(55-42(61)13-18-67-21-22-69-25-26-70-24-23-68-20-19-66-7)39(58)28-34(9-8-15-54-45(52)63)44(62)53-16-17-56(6)46(64)71-31-41(60)50(65)33(3)27-38-37-11-10-35-29-36(57)12-14-47(35,4)49(37,51)40(59)30-48(38,50)5/h12,14,29,32-34,37-38,40,43,59,65H,8-11,13,15-28,30-31H2,1-7H3,(H,53,62)(H,55,61)(H3,52,54,63)/t33-,34?,37+,38+,40+,43+,47+,48+,49+,50+/m1/s1
• InChIKey: XWVVYMNJGABZKY-GDXFONLWSA-N
• XLogP: 2.36
• TPSA: 280.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.21
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate (CID 160841683) is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate is COCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)CC(CCCNC(N)=O)C(=O)NCCN(C)C(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(C)C.

What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is XWVVYMNJGABZKY-GDXFONLWSA-N. The full InChI is InChI=1S/C50H80FN5O15/c1-32(2)43(55-42(61)13-18-67-21-22-69-25-26-70-24-23-68-20-19-66-7)39(58)28-34(9-8-15-54-45(52)63)44(62)53-16-17-56(6)46(64)71-31-41(60)50(65)33(3)27-38-37-11-10-35-29-36(57)12-14-47(35,4)49(37,51)40(59)30-48(38,50)5/h12,14,29,32-34,37-38,40,43,59,65H,8-11,13,15-28,30-31H2,1-7H3,(H,53,62)(H,55,61)(H3,52,54,63)/t33-,34?,37+,38+,40+,43+,47+,48+,49+,50+/m1/s1.

What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate?

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 1010.21 g/mol, XLogP of 2.36, 31 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 160841683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).