[(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate

C47H62O5 — CID 90674737

About [(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate

[(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate (PubChem CID 90674737) has the molecular formula C47H62O5 and a molecular weight of 707.01 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate.

Molecular Properties

• Compound Name: [(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate
• PubChem CID: 90674737
• Molecular Formula: C47H62O5
• Molecular Weight: 707.01 g/mol
• Exact Mass: 706.46
• IUPAC Name: [(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate
• SMILES: C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CC=C4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(C)=O)ccc8[C@H]7CC[C@]56C)CC[C@@H]4[C@H]3CC[C@@]21C
• InChI: InChI=1S/C47H62O5/c1-6-8-9-10-11-44(49)52-47(7-2)27-24-42-40-17-13-32-29-34(15-19-36(32)38(40)23-26-46(42,47)5)51-43-21-20-41-39-16-12-31-28-33(50-30(3)48)14-18-35(31)37(39)22-25-45(41,43)4/h2,13-14,18,28-29,36-43H,6,8-12,15-17,19-27H2,1,3-5H3/t36-,37+,38+,39+,40+,41-,42-,43-,45-,46-,47-/m0/s1
• InChIKey: YGPRNXCIINTICC-PXSXLLGUSA-N
• XLogP: 10.81
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.01
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate?

The IUPAC name of [(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate (CID 90674737) is [(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate.

What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate?

The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate is C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CC=C4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(C)=O)ccc8[C@H]7CC[C@]56C)CC[C@@H]4[C@H]3CC[C@@]21C.

What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate?

The InChIKey is YGPRNXCIINTICC-PXSXLLGUSA-N. The full InChI is InChI=1S/C47H62O5/c1-6-8-9-10-11-44(49)52-47(7-2)27-24-42-40-17-13-32-29-34(15-19-36(32)38(40)23-26-46(42,47)5)51-43-21-20-41-39-16-12-31-28-33(50-30(3)48)14-18-35(31)37(39)22-25-45(41,43)4/h2,13-14,18,28-29,36-43H,6,8-12,15-17,19-27H2,1,3-5H3/t36-,37+,38+,39+,40+,41-,42-,43-,45-,46-,47-/m0/s1.

What are the key properties of [(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate?

[(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate has a molecular weight of 707.01 g/mol, XLogP of 10.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R,13S,14S,17R)-3-[[(8R,9S,13S,14S,17S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate is sourced from PubChem (CID 90674737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).