[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate

C55H88O21 — CID 71482766

About [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate

[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate (PubChem CID 71482766) has the molecular formula C55H88O21 and a molecular weight of 1085.29 g/mol. Its IUPAC name is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate.

Molecular Properties

• Compound Name: [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate
• PubChem CID: 71482766
• Molecular Formula: C55H88O21
• Molecular Weight: 1085.29 g/mol
• Exact Mass: 1084.58
• IUPAC Name: [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate
• SMILES: CO[C@H]1CC(OC2[C@@H](OC)CC(O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)C4C[C@@H](OC(=O)/C=C(/C)C(C)C)[C@@]4(C)[C@]5(O)CC[C@@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@H](C)C1OC1C[C@H](OC)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1
• InChI: InChI=1S/C55H88O21/c1-26(2)27(3)19-40(58)73-39-24-38-51(8)15-14-33(20-32(51)13-16-54(38,63)55(64)18-17-53(62,31(7)57)52(39,55)9)71-41-21-34(65-10)47(28(4)68-41)74-42-22-35(66-11)48(29(5)69-42)75-43-23-36(67-12)49(30(6)70-43)76-50-46(61)45(60)44(59)37(25-56)72-50/h13,19,26,28-30,33-39,41-50,56,59-64H,14-18,20-25H2,1-12H3/b27-19-/t28-,29-,30-,33+,34+,35+,36+,37-,38?,39-,41?,42?,43?,44-,45+,46-,47?,48?,49?,50?,51+,52-,53-,54+,55-/m1/s1
• InChIKey: IVRMIASBKXXYNR-KCWVWREHSA-N
• XLogP: 2.41
• TPSA: 286.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.29
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

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,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate?

The IUPAC name of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate (CID 71482766) is [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate.

What is the SMILES notation for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate?

The canonical SMILES for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate is CO[C@H]1CC(OC2[C@@H](OC)CC(O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)C4C[C@@H](OC(=O)/C=C(/C)C(C)C)[C@@]4(C)[C@]5(O)CC[C@@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@H](C)C1OC1C[C@H](OC)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1.

What is the InChIKey of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate?

The InChIKey is IVRMIASBKXXYNR-KCWVWREHSA-N. The full InChI is InChI=1S/C55H88O21/c1-26(2)27(3)19-40(58)73-39-24-38-51(8)15-14-33(20-32(51)13-16-54(38,63)55(64)18-17-53(62,31(7)57)52(39,55)9)71-41-21-34(65-10)47(28(4)68-41)74-42-22-35(66-11)48(29(5)69-42)75-43-23-36(67-12)49(30(6)70-43)76-50-46(61)45(60)44(59)37(25-56)72-50/h13,19,26,28-30,33-39,41-50,56,59-64H,14-18,20-25H2,1-12H3/b27-19-/t28-,29-,30-,33+,34+,35+,36+,37-,38?,39-,41?,42?,43?,44-,45+,46-,47?,48?,49?,50?,51+,52-,53-,54+,55-/m1/s1.

What are the key properties of [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate?

[(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate has a molecular weight of 1085.29 g/mol, XLogP of 2.41, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-5-[(4S,6R)-4-methoxy-6-methyl-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 71482766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).