methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C53H65FN6O12 — CID 170277031

About methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 170277031) has the molecular formula C53H65FN6O12 and a molecular weight of 997.13 g/mol. Its IUPAC name is methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 170277031
• Molecular Formula: C53H65FN6O12
• Molecular Weight: 997.13 g/mol
• Exact Mass: 996.46
• IUPAC Name: methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2cc(F)c(O)c(c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C[C@H](CCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C53H65FN6O12/c1-30-46(62)59-42(48(64)68-9)26-31-24-39(45(61)41(54)25-31)38-27-32(18-19-43(38)69-23-22-56-50(66)72-53(5,6)7)44(47(63)57-30)60(8)28-33(20-21-55-49(65)71-52(2,3)4)58-51(67)70-29-40-36-16-12-10-14-34(36)35-15-11-13-17-37(35)40/h10-19,24-25,27,30,33,40,42,44,61H,20-23,26,28-29H2,1-9H3,(H,55,65)(H,56,66)(H,57,63)(H,58,67)(H,59,62)/t30-,33-,42-,44-/m0/s1
• InChIKey: QHQWELXBWHPVKN-DXSMLNFCSA-N
• XLogP: 6.62
• TPSA: 232.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	997.13
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 170277031) is methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is COC(=O)[C@@H]1Cc2cc(F)c(O)c(c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C[C@H](CCNC(=O)OC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is QHQWELXBWHPVKN-DXSMLNFCSA-N. The full InChI is InChI=1S/C53H65FN6O12/c1-30-46(62)59-42(48(64)68-9)26-31-24-39(45(61)41(54)25-31)38-27-32(18-19-43(38)69-23-22-56-50(66)72-53(5,6)7)44(47(63)57-30)60(8)28-33(20-21-55-49(65)71-52(2,3)4)58-51(67)70-29-40-36-16-12-10-14-34(36)35-15-11-13-17-37(35)40/h10-19,24-25,27,30,33,40,42,44,61H,20-23,26,28-29H2,1-9H3,(H,55,65)(H,56,66)(H,57,63)(H,58,67)(H,59,62)/t30-,33-,42-,44-/m0/s1.

What are the key properties of methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 997.13 g/mol, XLogP of 6.62, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11S,14S)-14-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 170277031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).