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

C56H90O19 — CID 162975256

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

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate (PubChem CID 162975256) has the molecular formula C56H90O19 and a molecular weight of 1067.32 g/mol. Its IUPAC name is [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate.

Molecular Properties

• Compound Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate
• PubChem CID: 162975256
• Molecular Formula: C56H90O19
• Molecular Weight: 1067.32 g/mol
• Exact Mass: 1066.61
• IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate
• SMILES: COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)/C=C(/C)C(C)C)[C@@]6(C)[C@]7(O)CC[C@@]6(O)C(C)=O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O
• InChI: InChI=1S/C56H90O19/c1-28(2)29(3)21-43(58)72-42-27-41-52(9)17-16-36(22-35(52)15-18-55(41,61)56(62)20-19-54(60,34(8)57)53(42,56)10)71-44-24-38(64-12)49(31(5)68-44)74-46-26-40(66-14)51(33(7)70-46)75-47-25-39(65-13)50(32(6)69-47)73-45-23-37(63-11)48(59)30(4)67-45/h15,21,28,30-33,36-42,44-51,59-62H,16-20,22-27H2,1-14H3/b29-21-/t30?,31?,32?,33?,36-,37?,38?,39?,40?,41+,42+,44?,45?,46?,47?,48?,49?,50?,51?,52-,53+,54+,55-,56+/m0/s1
• InChIKey: YUDOHRCAEPBFBO-PMGPOCMPSA-N
• XLogP: 5.12
• TPSA: 235.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.32
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
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 [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate?

The IUPAC name of [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate (CID 162975256) is [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate.

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

The canonical SMILES for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate is COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OC(O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6C[C@@H](OC(=O)/C=C(/C)C(C)C)[C@@]6(C)[C@]7(O)CC[C@@]6(O)C(C)=O)C5)CC4OC)CC3OC)CC2OC)OC(C)C1O.

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

The InChIKey is YUDOHRCAEPBFBO-PMGPOCMPSA-N. The full InChI is InChI=1S/C56H90O19/c1-28(2)29(3)21-43(58)72-42-27-41-52(9)17-16-36(22-35(52)15-18-55(41,61)56(62)20-19-54(60,34(8)57)53(42,56)10)71-44-24-38(64-12)49(31(5)68-44)74-46-26-40(66-14)51(33(7)70-46)75-47-25-39(65-13)50(32(6)69-47)73-45-23-37(63-11)48(59)30(4)67-45/h15,21,28,30-33,36-42,44-51,59-62H,16-20,22-27H2,1-14H3/b29-21-/t30?,31?,32?,33?,36-,37?,38?,39?,40?,41+,42+,44?,45?,46?,47?,48?,49?,50?,51?,52-,53+,54+,55-,56+/m0/s1.

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

[(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate has a molecular weight of 1067.32 g/mol, XLogP of 5.12, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (Z)-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 162975256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).