[2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate

C48H78FN7O15 — CID 118121530

About [2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate

[2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 118121530) has the molecular formula C48H78FN7O15 and a molecular weight of 1012.18 g/mol. Its IUPAC name is [2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 118121530
• Molecular Formula: C48H78FN7O15
• Molecular Weight: 1012.18 g/mol
• Exact Mass: 1011.55
• IUPAC Name: [2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCON)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCCN(C)C(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C48H78FN7O15/c1-30(2)40(55-39(60)12-17-66-18-19-67-20-21-68-22-23-69-24-25-71-51)42(62)54-36(8-7-14-53-43(50)63)41(61)52-15-16-56(6)44(64)70-29-38(59)48(65)31(3)26-35-34-10-9-32-27-33(57)11-13-45(32,4)47(34,49)37(58)28-46(35,48)5/h11,13,27,30-31,34-37,40,58,65H,7-10,12,14-26,28-29,51H2,1-6H3,(H,52,61)(H,54,62)(H,55,60)(H3,50,53,63)/t31-,34?,35+,36+,37+,40+,45+,46+,47+,48+/m1/s1
• InChIKey: JMNKCMZBMBVLCN-WKKGSYQASA-N
• XLogP: 0.51
• TPSA: 318.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.18
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of [2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate (CID 118121530) is [2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCON)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCCN(C)C(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of [2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is JMNKCMZBMBVLCN-WKKGSYQASA-N. The full InChI is InChI=1S/C48H78FN7O15/c1-30(2)40(55-39(60)12-17-66-18-19-67-20-21-68-22-23-69-24-25-71-51)42(62)54-36(8-7-14-53-43(50)63)41(61)52-15-16-56(6)44(64)70-29-38(59)48(65)31(3)26-35-34-10-9-32-27-33(57)11-13-45(32,4)47(34,49)37(58)28-46(35,48)5/h11,13,27,30-31,34-37,40,58,65H,7-10,12,14-26,28-29,51H2,1-6H3,(H,52,61)(H,54,62)(H,55,60)(H3,50,53,63)/t31-,34?,35+,36+,37+,40+,45+,46+,47+,48+/m1/s1.

What are the key properties of [2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

[2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 1012.18 g/mol, XLogP of 0.51, 30 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(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-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 118121530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).