[(3S,8R,9S,10R,12R,13S,14S,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate

C57H86O17 — CID 177422796

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

[(3S,8R,9S,10R,12R,13S,14S,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate (PubChem CID 177422796) has the molecular formula C57H86O17 and a molecular weight of 1043.30 g/mol. Its IUPAC name is [(3S,8R,9S,10R,12R,13S,14S,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(3S,8R,9S,10R,12R,13S,14S,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 177422796
• Molecular Formula: C57H86O17
• Molecular Weight: 1043.30 g/mol
• Exact Mass: 1042.59
• IUPAC Name: [(3S,8R,9S,10R,12R,13S,14S,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
• SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)[C@H]([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](O)[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/C57H86O17/c1-30(58)38-21-23-57(62)39-18-17-36-24-37(20-22-55(36,6)40(39)25-45(56(38,57)7)71-46(60)19-16-35-14-12-11-13-15-35)70-48-28-43(64-9)54(33(4)68-48)74-50-29-44(65-10)53(34(5)69-50)73-47-26-41(59)52(32(3)67-47)72-49-27-42(63-8)51(61)31(2)66-49/h11-17,19,30-34,37-45,47-54,58-59,61-62H,18,20-29H2,1-10H3/b19-16+/t30-,31+,32+,33+,34+,37-,38-,39+,40-,41+,42+,43-,44+,45+,47-,48-,49-,50-,51+,52+,53+,54+,55-,56-,57-/m0/s1
• InChIKey: QMKODCOSNXCUKW-MXMXELOKSA-N
• XLogP: 6.14
• TPSA: 208.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.30
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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,8R,9S,10R,12R,13S,14S,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(3S,8R,9S,10R,12R,13S,14S,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate (CID 177422796) is [(3S,8R,9S,10R,12R,13S,14S,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate.

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

The canonical SMILES for [(3S,8R,9S,10R,12R,13S,14S,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate is CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)[C@H]([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@@H](O)[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,8R,9S,10R,12R,13S,14S,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is QMKODCOSNXCUKW-MXMXELOKSA-N. The full InChI is InChI=1S/C57H86O17/c1-30(58)38-21-23-57(62)39-18-17-36-24-37(20-22-55(36,6)40(39)25-45(56(38,57)7)71-46(60)19-16-35-14-12-11-13-15-35)70-48-28-43(64-9)54(33(4)68-48)74-50-29-44(65-10)53(34(5)69-50)73-47-26-41(59)52(32(3)67-47)72-49-27-42(63-8)51(61)31(2)66-49/h11-17,19,30-34,37-45,47-54,58-59,61-62H,18,20-29H2,1-10H3/b19-16+/t30-,31+,32+,33+,34+,37-,38-,39+,40-,41+,42+,43-,44+,45+,47-,48-,49-,50-,51+,52+,53+,54+,55-,56-,57-/m0/s1.

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

[(3S,8R,9S,10R,12R,13S,14S,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 1043.30 g/mol, XLogP of 6.14, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R,9S,10R,12R,13S,14S,17R)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 177422796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).