[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate

C53H71NO16 — CID 90147788

About [4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate

[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate (PubChem CID 90147788) has the molecular formula C53H71NO16 and a molecular weight of 978.14 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate
• PubChem CID: 90147788
• Molecular Formula: C53H71NO16
• Molecular Weight: 978.14 g/mol
• Exact Mass: 977.48
• IUPAC Name: [4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)Oc8ccc([N+](=O)[O-])cc8)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1
• InChI: InChI=1S/C53H71NO16/c1-28(2)8-19-40(55)31(5)53(61)43(68-48-30(4)45(42(57)27-64-48)70-49-46(44(58)41(56)26-65-49)69-47(59)32-11-9-29(3)10-12-32)25-39-37-18-13-33-24-36(20-22-51(33,6)38(37)21-23-52(39,53)7)67-50(60)66-35-16-14-34(15-17-35)54(62)63/h9-17,28,30-31,36-39,41-46,48-49,56-58,61H,8,18-27H2,1-7H3/t30?,31-,36+,37-,38?,39+,41?,42?,43+,44?,45?,46?,48?,49?,51+,52+,53-/m1/s1
• InChIKey: UQWXUGXDWQSHJU-XDUFCWIBSA-N
• XLogP: 7.16
• TPSA: 239.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.14
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate?

The IUPAC name of [4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate (CID 90147788) is [4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate.

What is the SMILES notation for [4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate?

The canonical SMILES for [4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate is Cc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](OC(=O)Oc8ccc([N+](=O)[O-])cc8)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3C)OCC(O)C2O)cc1.

What is the InChIKey of [4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate?

The InChIKey is UQWXUGXDWQSHJU-XDUFCWIBSA-N. The full InChI is InChI=1S/C53H71NO16/c1-28(2)8-19-40(55)31(5)53(61)43(68-48-30(4)45(42(57)27-64-48)70-49-46(44(58)41(56)26-65-49)69-47(59)32-11-9-29(3)10-12-32)25-39-37-18-13-33-24-36(20-22-51(33,6)38(37)21-23-52(39,53)7)67-50(60)66-35-16-14-34(15-17-35)54(62)63/h9-17,28,30-31,36-39,41-46,48-49,56-58,61H,8,18-27H2,1-7H3/t30?,31-,36+,37-,38?,39+,41?,42?,43+,44?,45?,46?,48?,49?,51+,52+,53-/m1/s1.

What are the key properties of [4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate?

[4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate has a molecular weight of 978.14 g/mol, XLogP of 7.16, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-2-[5-hydroxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-3-(4-nitrophenoxy)carbonyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3-methyloxan-4-yl]oxyoxan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 90147788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).