[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

C56H90O18 — CID 10819919

About [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (PubChem CID 10819919) has the molecular formula C56H90O18 and a molecular weight of 1051.32 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate.

Molecular Properties

• Compound Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• PubChem CID: 10819919
• Molecular Formula: C56H90O18
• Molecular Weight: 1051.32 g/mol
• Exact Mass: 1050.61
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
• SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]3(C)[C@@H](C(C)=O)CC[C@@]34O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
• InChI: InChI=1S/C56H90O18/c1-28(2)29(3)21-44(58)71-43-27-42-53(9)18-16-36(22-35(53)15-19-55(42,60)56(61)20-17-37(30(4)57)54(43,56)10)70-45-24-39(63-12)50(32(6)67-45)73-47-26-41(65-14)52(34(8)69-47)74-48-25-40(64-13)51(33(7)68-48)72-46-23-38(62-11)49(59)31(5)66-46/h15,21,28,31-34,36-43,45-52,59-61H,16-20,22-27H2,1-14H3/b29-21+/t31-,32-,33-,34-,36+,37-,38-,39+,40-,41+,42-,43-,45+,46+,47+,48+,49-,50-,51-,52-,53+,54+,55+,56-/m1/s1
• InChIKey: FKENLMKIJFNLBM-QOCBGFBHSA-N
• XLogP: 6.01
• TPSA: 214.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.32
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

The IUPAC name of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (CID 10819919) is [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate.

What is the SMILES notation for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

The canonical SMILES for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]3(C)[C@@H](C(C)=O)CC[C@@]34O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1.

What is the InChIKey of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

The InChIKey is FKENLMKIJFNLBM-QOCBGFBHSA-N. The full InChI is InChI=1S/C56H90O18/c1-28(2)29(3)21-44(58)71-43-27-42-53(9)18-16-36(22-35(53)15-19-55(42,60)56(61)20-17-37(30(4)57)54(43,56)10)70-45-24-39(63-12)50(32(6)67-45)73-47-26-41(65-14)52(34(8)69-47)74-48-25-40(64-13)51(33(7)68-48)72-46-23-38(62-11)49(59)31(5)66-46/h15,21,28,31-34,36-43,45-52,59-61H,16-20,22-27H2,1-14H3/b29-21+/t31-,32-,33-,34-,36+,37-,38-,39+,40-,41+,42-,43-,45+,46+,47+,48+,49-,50-,51-,52-,53+,54+,55+,56-/m1/s1.

What are the key properties of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate has a molecular weight of 1051.32 g/mol, XLogP of 6.01, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 10819919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).