[(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate

C56H82O19 — CID 162989404

About [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate

[(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate (PubChem CID 162989404) has the molecular formula C56H82O19 and a molecular weight of 1059.25 g/mol. Its IUPAC name is [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate
• PubChem CID: 162989404
• Molecular Formula: C56H82O19
• Molecular Weight: 1059.25 g/mol
• Exact Mass: 1058.55
• IUPAC Name: [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)C=Cc1ccccc1)C[C@H]1[C@@]2(O)C=C[C@@]2(O)C[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](OC)[C@H]5O)[C@@H](C)O4)[C@@H](C)O3)CC[C@]12C
• InChI: InChI=1S/C56H82O19/c1-12-30(2)49(60)71-34(6)54(62)24-25-56(64)52(54,8)40(73-41(57)19-18-35-16-14-13-15-17-35)28-39-51(7)21-20-36(29-53(51,61)22-23-55(39,56)63)72-42-26-37(65-9)46(32(4)68-42)74-43-27-38(66-10)47(33(5)69-43)75-50-45(59)48(67-11)44(58)31(3)70-50/h12-19,22-23,31-34,36-40,42-48,50,58-59,61-64H,20-21,24-29H2,1-11H3/t31-,32-,33-,34+,36+,37+,38-,39-,40-,42+,43+,44-,45-,46-,47-,48+,50+,51-,52-,53-,54-,55+,56-/m1/s1
• InChIKey: NLBPQUJBWQRBPF-XTBXVPAPSA-N
• XLogP: 3.95
• TPSA: 257.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.25
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate?

The IUPAC name of [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate (CID 162989404) is [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate.

What is the SMILES notation for [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate?

The canonical SMILES for [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)C=Cc1ccccc1)C[C@H]1[C@@]2(O)C=C[C@@]2(O)C[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](OC)[C@H]5O)[C@@H](C)O4)[C@@H](C)O3)CC[C@]12C.

What is the InChIKey of [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate?

The InChIKey is NLBPQUJBWQRBPF-XTBXVPAPSA-N. The full InChI is InChI=1S/C56H82O19/c1-12-30(2)49(60)71-34(6)54(62)24-25-56(64)52(54,8)40(73-41(57)19-18-35-16-14-13-15-17-35)28-39-51(7)21-20-36(29-53(51,61)22-23-55(39,56)63)72-42-26-37(65-9)46(32(4)68-42)74-43-27-38(66-10)47(33(5)69-43)75-50-45(59)48(67-11)44(58)31(3)70-50/h12-19,22-23,31-34,36-40,42-48,50,58-59,61-64H,20-21,24-29H2,1-11H3/t31-,32-,33-,34+,36+,37+,38-,39-,40-,42+,43+,44-,45-,46-,47-,48+,50+,51-,52-,53-,54-,55+,56-/m1/s1.

What are the key properties of [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate?

[(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate has a molecular weight of 1059.25 g/mol, XLogP of 3.95, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(3S,5S,8S,9R,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,8,14,17-tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylbut-2-enoate is sourced from PubChem (CID 162989404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).