[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

C71H77FN8O14 — CID 177251212

About [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate

[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 177251212) has the molecular formula C71H77FN8O14 and a molecular weight of 1285.44 g/mol. Its IUPAC name is [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

• Compound Name: [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
• PubChem CID: 177251212
• Molecular Formula: C71H77FN8O14
• Molecular Weight: 1285.44 g/mol
• Exact Mass: 1284.55
• IUPAC Name: [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN(C)c1ccc([C@H]2C[C@]4(C)[C@H](C(C)=O)CC[C@H]4[C@H]4C2=C2CCC(=O)C=C2CC4OC(C)=O)cc1)CC3
• InChI: InChI=1S/C71H77FN8O14/c1-7-71(91)51-26-56-66-47(31-80(56)68(89)48(51)33-93-69(71)90)64-53(22-19-44-36(2)52(72)27-54(78-66)63(44)64)76-61(87)34-92-35-75-58(84)29-74-67(88)55(23-39-11-9-8-10-12-39)77-59(85)30-73-60(86)32-79(6)42-15-13-40(14-16-42)46-28-70(5)49(37(3)81)20-21-50(70)65-57(94-38(4)82)25-41-24-43(83)17-18-45(41)62(46)65/h8-16,24,26-27,46,49-50,53,55,57,65,91H,7,17-23,25,28-35H2,1-6H3,(H,73,86)(H,74,88)(H,75,84)(H,76,87)(H,77,85)/t46-,49+,50+,53+,55+,57?,65-,70-,71+/m1/s1
• InChIKey: PILGYQPETKYOHZ-RGSJNXRYSA-N
• XLogP: 5.46
• TPSA: 299.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1285.44
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

The IUPAC name of [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate (CID 177251212) is [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate.

What is the SMILES notation for [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

The canonical SMILES for [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN(C)c1ccc([C@H]2C[C@]4(C)[C@H](C(C)=O)CC[C@H]4[C@H]4C2=C2CCC(=O)C=C2CC4OC(C)=O)cc1)CC3.

What is the InChIKey of [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

The InChIKey is PILGYQPETKYOHZ-RGSJNXRYSA-N. The full InChI is InChI=1S/C71H77FN8O14/c1-7-71(91)51-26-56-66-47(31-80(56)68(89)48(51)33-93-69(71)90)64-53(22-19-44-36(2)52(72)27-54(78-66)63(44)64)76-61(87)34-92-35-75-58(84)29-74-67(88)55(23-39-11-9-8-10-12-39)77-59(85)30-73-60(86)32-79(6)42-15-13-40(14-16-42)46-28-70(5)49(37(3)81)20-21-50(70)65-57(94-38(4)82)25-41-24-43(83)17-18-45(41)62(46)65/h8-16,24,26-27,46,49-50,53,55,57,65,91H,7,17-23,25,28-35H2,1-6H3,(H,73,86)(H,74,88)(H,75,84)(H,76,87)(H,77,85)/t46-,49+,50+,53+,55+,57?,65-,70-,71+/m1/s1.

What are the key properties of [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate?

[(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 1285.44 g/mol, XLogP of 5.46, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,11R,13S,14S,17R)-17-acetyl-11-[4-[[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-methylamino]phenyl]-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 177251212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).