[(3S,10R,12R,13S,14S)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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

C61H94O20 — CID 154561031

About [(3S,10R,12R,13S,14S)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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 154561031) has the molecular formula C61H94O20 and a molecular weight of 1147.40 g/mol. Its IUPAC name is [(3S,10R,12R,13S,14S)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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: 154561031
• Molecular Formula: C61H94O20
• Molecular Weight: 1147.40 g/mol
• Exact Mass: 1146.63
• IUPAC Name: [(3S,10R,12R,13S,14S)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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](OC4OC5(C)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC9(C)C(OC%10CC(OC)C(O)C(C)O%10)C(OC)C89)C(C)O7)C(C)O6)C(OC)C45)CC[C@@]32C)[C@@]2(O)CCC(C(C)=O)[C@@]12C
• InChI: InChI=1S/C61H94O20/c1-16-28(2)54(64)75-41-24-37-36(61(65)22-20-35(29(3)62)58(41,61)8)18-17-33-23-34(19-21-57(33,37)7)74-55-45-50(69-14)52(59(45,9)80-55)78-44-27-39(67-12)48(31(5)73-44)76-42-26-40(68-13)49(32(6)72-42)79-56-46-51(70-15)53(60(46,10)81-56)77-43-25-38(66-11)47(63)30(4)71-43/h16-17,30-32,34-53,55-56,63,65H,18-27H2,1-15H3/b28-16+/t30?,31?,32?,34-,35?,36?,37?,38?,39?,40?,41+,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,59?,60?,61-/m0/s1
• InChIKey: WLAKVQNHUUEAPU-GWEDLVTDSA-N
• XLogP: 6.01
• TPSA: 222.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.40
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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,10R,12R,13S,14S)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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 154561031) is [(3S,10R,12R,13S,14S)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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](OC4OC5(C)C(OC6CC(OC)C(OC7CC(OC)C(OC8OC9(C)C(OC%10CC(OC)C(O)C(C)O%10)C(OC)C89)C(C)O7)C(C)O6)C(OC)C45)CC[C@@]32C)[C@@]2(O)CCC(C(C)=O)[C@@]12C.

What is the InChIKey of [(3S,10R,12R,13S,14S)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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 WLAKVQNHUUEAPU-GWEDLVTDSA-N. The full InChI is InChI=1S/C61H94O20/c1-16-28(2)54(64)75-41-24-37-36(61(65)22-20-35(29(3)62)58(41,61)8)18-17-33-23-34(19-21-57(33,37)7)74-55-45-50(69-14)52(59(45,9)80-55)78-44-27-39(67-12)48(31(5)73-44)76-42-26-40(68-13)49(32(6)72-42)79-56-46-51(70-15)53(60(46,10)81-56)77-43-25-38(66-11)47(63)30(4)71-43/h16-17,30-32,34-53,55-56,63,65H,18-27H2,1-15H3/b28-16+/t30?,31?,32?,34-,35?,36?,37?,38?,39?,40?,41+,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,55?,56?,57-,58-,59?,60?,61-/m0/s1.

What are the key properties of [(3S,10R,12R,13S,14S)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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 1147.40 g/mol, XLogP of 6.01, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,12R,13S,14S)-17-acetyl-14-hydroxy-3-[[6-[5-[5-[[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-1-methyl-2-oxabicyclo[2.2.0]hexan-3-yl]oxy]-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 154561031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).