[[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C42H63N4O22P3 — CID 167320717

About [[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 167320717) has the molecular formula C42H63N4O22P3 and a molecular weight of 1068.89 g/mol. Its IUPAC name is [[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 167320717
• Molecular Formula: C42H63N4O22P3
• Molecular Weight: 1068.89 g/mol
• Exact Mass: 1068.31
• IUPAC Name: [[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=C(CCCCCNC(=O)CO[C@H]1CC[C@@]2(O)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(O)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1)NC/C=C/c1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)[nH]c1=O
• InChI: InChI=1S/C42H63N4O22P3/c47-33-18-28(15-26(33)22-66-70(60,61)68-71(62,63)67-69(57,58)59)46-20-24(38(52)45-39(46)53)5-4-14-43-35(49)6-2-1-3-13-44-36(50)23-64-29-9-11-40(54)27(17-29)7-8-31-32(40)19-34(48)42(56)30(10-12-41(31,42)55)25-16-37(51)65-21-25/h4-5,16,20,26-34,47-48,54-56H,1-3,6-15,17-19,21-23H2,(H,43,49)(H,44,50)(H,60,61)(H,62,63)(H,45,52,53)(H2,57,58,59)/b5-4+/t26-,27-,28-,29+,30-,31-,32+,33?,34-,40-,41+,42-/m1/s1
• InChIKey: IXGXJGXTCCZVLH-HZSUADEKSA-N
• XLogP: 0.06
• TPSA: 409.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.89
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 167320717) is [[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=C(CCCCCNC(=O)CO[C@H]1CC[C@@]2(O)[C@H](CC[C@@H]3[C@@H]2C[C@@H](O)[C@]2(O)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1)NC/C=C/c1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C2)c(=O)[nH]c1=O.

What is the InChIKey of [[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is IXGXJGXTCCZVLH-HZSUADEKSA-N. The full InChI is InChI=1S/C42H63N4O22P3/c47-33-18-28(15-26(33)22-66-70(60,61)68-71(62,63)67-69(57,58)59)46-20-24(38(52)45-39(46)53)5-4-14-43-35(49)6-2-1-3-13-44-36(50)23-64-29-9-11-40(54)27(17-29)7-8-31-32(40)19-34(48)42(56)30(10-12-41(31,42)55)25-16-37(51)65-21-25/h4-5,16,20,26-34,47-48,54-56H,1-3,6-15,17-19,21-23H2,(H,43,49)(H,44,50)(H,60,61)(H,62,63)(H,45,52,53)(H2,57,58,59)/b5-4+/t26-,27-,28-,29+,30-,31-,32+,33?,34-,40-,41+,42-/m1/s1.

What are the key properties of [[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1068.89 g/mol, XLogP of 0.06, 21 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1R,4R)-4-[2,4-dioxo-5-[(E)-3-[6-[[2-[[(3S,5R,8R,9S,10R,12R,13R,14S,17R)-10,12,13,14-tetrahydroxy-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]hexanoylamino]prop-1-enyl]pyrimidin-1-yl]-2-hydroxycyclopentyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 167320717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).