[(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

C54H86O18 — CID 154558676

About [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

[(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate (PubChem CID 154558676) has the molecular formula C54H86O18 and a molecular weight of 1023.26 g/mol. Its IUPAC name is [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• PubChem CID: 154558676
• Molecular Formula: C54H86O18
• Molecular Weight: 1023.26 g/mol
• Exact Mass: 1022.58
• IUPAC Name: [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)O[C@@H]1CC2C(CC=C3C[C@@H](OC(O)/C=C(\OC)C(CC)OC(O)/C=C(\OC)C(CC)OC(O)/C(O)=C(/OC)C(CC)OC(O)/C=C(\OC)C(O)CC)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C
• InChI: InChI=1S/C54H86O18/c1-14-30(6)50(61)72-44-26-36-35(54(63)24-22-34(31(7)55)53(44,54)9)20-19-32-25-33(21-23-52(32,36)8)68-45(57)28-42(65-11)38(16-3)69-47(59)29-43(66-12)39(17-4)71-51(62)48(60)49(67-13)40(18-5)70-46(58)27-41(64-10)37(56)15-2/h14,19,27-29,33-40,44-47,51,56-60,62-63H,15-18,20-26H2,1-13H3/b30-14+,41-27-,42-28-,43-29-,49-48-/t33-,34+,35?,36?,37?,38?,39?,40?,44+,45?,46?,47?,51?,52-,53-,54-/m0/s1
• InChIKey: MTKZYWCUHRAZFX-JNWNNIGISA-N
• XLogP: 6.58
• TPSA: 258.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1023.26
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate (CID 154558676) is [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1CC2C(CC=C3C[C@@H](OC(O)/C=C(\OC)C(CC)OC(O)/C=C(\OC)C(CC)OC(O)/C(O)=C(/OC)C(CC)OC(O)/C=C(\OC)C(O)CC)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C.

What is the InChIKey of [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

The InChIKey is MTKZYWCUHRAZFX-JNWNNIGISA-N. The full InChI is InChI=1S/C54H86O18/c1-14-30(6)50(61)72-44-26-36-35(54(63)24-22-34(31(7)55)53(44,54)9)20-19-32-25-33(21-23-52(32,36)8)68-45(57)28-42(65-11)38(16-3)69-47(59)29-43(66-12)39(17-4)71-51(62)48(60)49(67-13)40(18-5)70-46(58)27-41(64-10)37(56)15-2/h14,19,27-29,33-40,44-47,51,56-60,62-63H,15-18,20-26H2,1-13H3/b30-14+,41-27-,42-28-,43-29-,49-48-/t33-,34+,35?,36?,37?,38?,39?,40?,44+,45?,46?,47?,51?,52-,53-,54-/m0/s1.

What are the key properties of [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?

[(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate has a molecular weight of 1023.26 g/mol, XLogP of 6.58, 27 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,12R,13S,14S,17S)-17-acetyl-3-[(Z)-4-[(Z)-4-[(Z)-4-[(Z)-1,4-dihydroxy-3-methoxyhex-2-enoxy]-1,2-dihydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-1-hydroxy-3-methoxyhex-2-enoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 154558676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).