[(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate

C58H55N5O12 — CID 11040382

About [(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate

[(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate (PubChem CID 11040382) has the molecular formula C58H55N5O12 and a molecular weight of 1014.10 g/mol. Its IUPAC name is [(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate
• PubChem CID: 11040382
• Molecular Formula: C58H55N5O12
• Molecular Weight: 1014.10 g/mol
• Exact Mass: 1013.38
• IUPAC Name: [(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate
• SMILES: C=CCOc1nc(N[C@@H]2c3c(ccc4ccc5ccccc5c34)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
• InChI: InChI=1S/C58H55N5O12/c1-7-29-70-56-51-55(61-57(62-56)60-50-49-44(28-19-37-18-17-36-13-11-12-16-43(36)48(37)49)52(72-33(2)64)54(74-35(4)66)53(50)73-34(3)65)63(32-59-51)47-30-45(67)46(75-47)31-71-58(38-14-9-8-10-15-38,39-20-24-41(68-5)25-21-39)40-22-26-42(69-6)27-23-40/h7-28,32,45-47,50,52-54,67H,1,29-31H2,2-6H3,(H,60,61,62)/t45-,46+,47+,50+,52+,53-,54-/m0/s1
• InChIKey: LUJINWBBLOZGLL-LLXVYZOYSA-N
• XLogP: 9.01
• TPSA: 200.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.10
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate?

The IUPAC name of [(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate (CID 11040382) is [(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate.

What is the SMILES notation for [(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate?

The canonical SMILES for [(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate is C=CCOc1nc(N[C@@H]2c3c(ccc4ccc5ccccc5c34)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1.

What is the InChIKey of [(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate?

The InChIKey is LUJINWBBLOZGLL-LLXVYZOYSA-N. The full InChI is InChI=1S/C58H55N5O12/c1-7-29-70-56-51-55(61-57(62-56)60-50-49-44(28-19-37-18-17-36-13-11-12-16-43(36)48(37)49)52(72-33(2)64)54(74-35(4)66)53(50)73-34(3)65)63(32-59-51)47-30-45(67)46(75-47)31-71-58(38-14-9-8-10-15-38,39-20-24-41(68-5)25-21-39)40-22-26-42(69-6)27-23-40/h7-28,32,45-47,50,52-54,67H,1,29-31H2,2-6H3,(H,60,61,62)/t45-,46+,47+,50+,52+,53-,54-/m0/s1.

What are the key properties of [(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate?

[(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate has a molecular weight of 1014.10 g/mol, XLogP of 9.01, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4R)-3,4-diacetyloxy-1-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-1,2,3,4-tetrahydrobenzo[c]phenanthren-2-yl] acetate is sourced from PubChem (CID 11040382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).