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

C56H82O18 — CID 102445781

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

1-[(3S,5S,8S,9R,10R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,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-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate (PubChem CID 102445781) has the molecular formula C56H82O18 and a molecular weight of 1043.25 g/mol. Its IUPAC name is 1-[(3S,5S,8S,9R,10R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,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-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: 1-[(3S,5S,8S,9R,10R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,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-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate
• PubChem CID: 102445781
• Molecular Formula: C56H82O18
• Molecular Weight: 1043.25 g/mol
• Exact Mass: 1042.55
• IUPAC Name: 1-[(3S,5S,8S,9R,10R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,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-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate
• SMILES: C/C=C(\C)C(=O)OC(C)[C@]1(O)CC[C@@]2(O)[C@]1(C)C(OC(=O)/C=C/c1ccccc1)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]5C[C@@H](OC)[C@H](O)[C@@H](C)O5)[C@@H](C)O4)[C@@H](C)O3)CC[C@]12C
• InChI: InChI=1S/C56H82O18/c1-12-31(2)50(59)70-35(6)54(61)24-25-56(63)52(54,8)42(72-43(57)19-18-36-16-14-13-15-17-36)29-41-51(7)21-20-37(30-53(51,60)22-23-55(41,56)62)71-44-27-39(65-10)48(33(4)68-44)74-46-28-40(66-11)49(34(5)69-46)73-45-26-38(64-9)47(58)32(3)67-45/h12-19,22-23,32-35,37-42,44-49,58,60-63H,20-21,24-30H2,1-11H3/b19-18+,31-12+/t32-,33-,34-,35?,37+,38-,39+,40+,41-,42?,44+,45+,46+,47-,48-,49-,51-,52-,53-,54-,55+,56-/m1/s1
• InChIKey: JEUZNYJMYNWDAP-IOIBMHTBSA-N
• XLogP: 4.98
• TPSA: 236.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.25
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	5
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 1-[(3S,5S,8S,9R,10R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,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-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate?

The IUPAC name of 1-[(3S,5S,8S,9R,10R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,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-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate (CID 102445781) is 1-[(3S,5S,8S,9R,10R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,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-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate.

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

The canonical SMILES for 1-[(3S,5S,8S,9R,10R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,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-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC(C)[C@]1(O)CC[C@@]2(O)[C@]1(C)C(OC(=O)/C=C/c1ccccc1)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]5C[C@@H](OC)[C@H](O)[C@@H](C)O5)[C@@H](C)O4)[C@@H](C)O3)CC[C@]12C.

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

The InChIKey is JEUZNYJMYNWDAP-IOIBMHTBSA-N. The full InChI is InChI=1S/C56H82O18/c1-12-31(2)50(59)70-35(6)54(61)24-25-56(63)52(54,8)42(72-43(57)19-18-36-16-14-13-15-17-36)29-41-51(7)21-20-37(30-53(51,60)22-23-55(41,56)62)71-44-27-39(65-10)48(33(4)68-44)74-46-28-40(66-11)49(34(5)69-46)73-45-26-38(64-9)47(58)32(3)67-45/h12-19,22-23,32-35,37-42,44-49,58,60-63H,20-21,24-30H2,1-11H3/b19-18+,31-12+/t32-,33-,34-,35?,37+,38-,39+,40+,41-,42?,44+,45+,46+,47-,48-,49-,51-,52-,53-,54-,55+,56-/m1/s1.

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

1-[(3S,5S,8S,9R,10R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,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-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate has a molecular weight of 1043.25 g/mol, XLogP of 4.98, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5S,8S,9R,10R,13R,14R,17S)-5,8,14,17-tetrahydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,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-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-2,3,4,9,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 102445781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).