[hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate

C77H128F6N2O24P4S4 — CID 158189493

About [hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate

[hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate (PubChem CID 158189493) has the molecular formula C77H128F6N2O24P4S4 and a molecular weight of 1832.01 g/mol. Its IUPAC name is [hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate
• PubChem CID: 158189493
• Molecular Formula: C77H128F6N2O24P4S4
• Molecular Weight: 1832.01 g/mol
• Exact Mass: 1830.66
• IUPAC Name: [hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate
• SMILES: COP(=O)(O)OCC(CCCOCCSSCCCNCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C)(C)C(F)(F)F)CCC12)COP(=O)(O)OOP(=O)(O)OCC(CCCOCCSSCCCNCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C)(C)C(F)(F)F)CCC12)COP(=O)(O)O
• InChI: InChI=1S/C77H128F6N2O24P4S4/c1-72(2,76(78,79)80)102-40-12-38-100-70-26-24-68-66-20-16-58-50-60(18-22-62(58)64(66)28-30-74(68,70)5)98-42-34-84-32-10-46-114-116-48-44-96-36-8-14-56(52-104-110(86,87)88)54-106-112(91,92)108-109-113(93,94)107-55-57(53-105-111(89,90)95-7)15-9-37-97-45-49-117-115-47-11-33-85-35-43-99-61-19-23-63-59(51-61)17-21-67-65(63)29-31-75(6)69(67)25-27-71(75)101-39-13-41-103-73(3,4)77(81,82)83/h18-19,22-23,50-51,56-57,64-71,84-85H,8-17,20-21,24-49,52-55H2,1-7H3,(H,89,90)(H,91,92)(H,93,94)(H2,86,87,88)
• InChIKey: MMGUEXBWWFNUMO-UHFFFAOYSA-N
• XLogP: 17.73
• TPSA: 331.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 60
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1832.01
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate?

The IUPAC name of [hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate (CID 158189493) is [hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate.

What is the SMILES notation for [hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate?

The canonical SMILES for [hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate is COP(=O)(O)OCC(CCCOCCSSCCCNCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C)(C)C(F)(F)F)CCC12)COP(=O)(O)OOP(=O)(O)OCC(CCCOCCSSCCCNCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C)(C)C(F)(F)F)CCC12)COP(=O)(O)O.

What is the InChIKey of [hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate?

The InChIKey is MMGUEXBWWFNUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H128F6N2O24P4S4/c1-72(2,76(78,79)80)102-40-12-38-100-70-26-24-68-66-20-16-58-50-60(18-22-62(58)64(66)28-30-74(68,70)5)98-42-34-84-32-10-46-114-116-48-44-96-36-8-14-56(52-104-110(86,87)88)54-106-112(91,92)108-109-113(93,94)107-55-57(53-105-111(89,90)95-7)15-9-37-97-45-49-117-115-47-11-33-85-35-43-99-61-19-23-63-59(51-61)17-21-67-65(63)29-31-75(6)69(67)25-27-71(75)101-39-13-41-103-73(3,4)77(81,82)83/h18-19,22-23,50-51,56-57,64-71,84-85H,8-17,20-21,24-49,52-55H2,1-7H3,(H,89,90)(H,91,92)(H,93,94)(H2,86,87,88).

What are the key properties of [hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate?

[hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate has a molecular weight of 1832.01 g/mol, XLogP of 17.73, 60 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[2-[[hydroxy(methoxy)phosphoryl]oxymethyl]-5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]pentoxy]phosphoryl]oxy [5-[2-[3-[2-[[13-methyl-17-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethylamino]propyldisulfanyl]ethoxy]-2-(phosphonooxymethyl)pentyl] hydrogen phosphate is sourced from PubChem (CID 158189493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).