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

C54H71NO19 — CID 90149107

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

[2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 90149107) has the molecular formula C54H71NO19 and a molecular weight of 1038.15 g/mol. Its IUPAC name is [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate
• PubChem CID: 90149107
• Molecular Formula: C54H71NO19
• Molecular Weight: 1038.15 g/mol
• Exact Mass: 1037.46
• IUPAC Name: [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3OC(C)=O)OCC(OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2O)cc1
• InChI: InChI=1S/C54H71NO19/c1-28(2)8-19-40(58)29(3)54(63)43(25-39-37-18-11-32-24-34(57)20-22-52(32,5)38(37)21-23-53(39,54)6)72-50-47(69-30(4)56)45(41(59)26-67-50)74-49-46(73-48(61)31-9-14-35(66-7)15-10-31)44(60)42(27-68-49)71-51(62)70-36-16-12-33(13-17-36)55(64)65/h9-17,28-29,34,37-39,41-47,49-50,57,59-60,63H,8,18-27H2,1-7H3/t29-,34+,37-,38?,39+,41?,42?,43+,44?,45?,46?,47?,49?,50?,52+,53+,54-/m1/s1
• InChIKey: PNRCBMXKYXUXRL-CYRZLPIHSA-N
• XLogP: 6.16
• TPSA: 275.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.15
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate?

The IUPAC name of [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate (CID 90149107) is [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate.

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

The canonical SMILES for [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)OC2C(OC3C(O)COC(O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)C6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)C3OC(C)=O)OCC(OC(=O)Oc3ccc([N+](=O)[O-])cc3)C2O)cc1.

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

The InChIKey is PNRCBMXKYXUXRL-CYRZLPIHSA-N. The full InChI is InChI=1S/C54H71NO19/c1-28(2)8-19-40(58)29(3)54(63)43(25-39-37-18-11-32-24-34(57)20-22-52(32,5)38(37)21-23-53(39,54)6)72-50-47(69-30(4)56)45(41(59)26-67-50)74-49-46(73-48(61)31-9-14-35(66-7)15-10-31)44(60)42(27-68-49)71-51(62)70-36-16-12-33(13-17-36)55(64)65/h9-17,28-29,34,37-39,41-47,49-50,57,59-60,63H,8,18-27H2,1-7H3/t29-,34+,37-,38?,39+,41?,42?,43+,44?,45?,46?,47?,49?,50?,52+,53+,54-/m1/s1.

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

[2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 1038.15 g/mol, XLogP of 6.16, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-acetyloxy-2-[[(3S,8R,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4-hydroxy-5-(4-nitrophenoxy)carbonyloxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 90149107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).