[(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C45H54O4 — CID 90674722

IUPAC[(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9)ccc8[C@H]7CC[C@]56C)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C45H54O4/c1-27(46)39-17-18-40-37-13-9-29-25-31(11-15-33(29)35(37)21-23-44(39,40)2)48-42-20-19-41-38-14-10-30-26-32(49-43(47)28-7-5-4-6-8-28)12-16-34(30)36(38)22-24-45(41,42)3/h4-9,12,16,25-26,33,35-42H,10-11,13-15,17-24H2,1-3H3/t33-,35+,36+,37+,38+,39-,40-,41-,42-,44+,45-/m0/s1
InChIKeyKQTYIKKGJTZVLQ-BHKQVAEESA-N
MW658.92 g/mol
LogP10.42
Rot. Bonds5

About [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 90674722) has the molecular formula C45H54O4 and a molecular weight of 658.92 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID90674722
Molecular FormulaC45H54O4
Molecular Weight658.92 g/mol
Exact Mass658.40
IUPAC Name[(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9)ccc8[C@H]7CC[C@]56C)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C45H54O4/c1-27(46)39-17-18-40-37-13-9-29-25-31(11-15-33(29)35(37)21-23-44(39,40)2)48-42-20-19-41-38-14-10-30-26-32(49-43(47)28-7-5-4-6-8-28)12-16-34(30)36(38)22-24-45(41,42)3/h4-9,12,16,25-26,33,35-42H,10-11,13-15,17-24H2,1-3H3/t33-,35+,36+,37+,38+,39-,40-,41-,42-,44+,45-/m0/s1
InChIKeyKQTYIKKGJTZVLQ-BHKQVAEESA-N
XLogP10.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 90674722) is [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C=C(O[C@H]5CC[C@H]6[C@@H]7CCc8cc(OC(=O)c9ccccc9)ccc8[C@H]7CC[C@]56C)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is KQTYIKKGJTZVLQ-BHKQVAEESA-N. The full InChI is InChI=1S/C45H54O4/c1-27(46)39-17-18-40-37-13-9-29-25-31(11-15-33(29)35(37)21-23-44(39,40)2)48-42-20-19-41-38-14-10-30-26-32(49-43(47)28-7-5-4-6-8-28)12-16-34(30)36(38)22-24-45(41,42)3/h4-9,12,16,25-26,33,35-42H,10-11,13-15,17-24H2,1-3H3/t33-,35+,36+,37+,38+,39-,40-,41-,42-,44+,45-/m0/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 658.92 g/mol, XLogP of 10.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 90674722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).