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

C47H58O5 — CID 90674709

IUPAC[(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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)O[C@@]1(C)CC[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@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C47H58O5/c1-29(48)52-47(5)26-22-41-38-15-12-32-28-34(19-23-44(32,2)40(38)21-25-46(41,47)4)50-42-18-17-39-37-14-11-31-27-33(51-43(49)30-9-7-6-8-10-30)13-16-35(31)36(37)20-24-45(39,42)3/h6-10,12-13,16,27-28,36-42H,11,14-15,17-26H2,1-5H3/t36-,37-,38-,39+,40+,41+,42+,44+,45+,46+,47+/m1/s1
InChIKeyRILLVFWWKQLWAW-CKVSDFOKSA-N
MW702.98 g/mol
LogP10.93
Rot. Bonds5

About [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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 90674709) has the molecular formula C47H58O5 and a molecular weight of 702.98 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID90674709
Molecular FormulaC47H58O5
Molecular Weight702.98 g/mol
Exact Mass702.43
IUPAC Name[(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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)O[C@@]1(C)CC[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@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C47H58O5/c1-29(48)52-47(5)26-22-41-38-15-12-32-28-34(19-23-44(32,2)40(38)21-25-46(41,47)4)50-42-18-17-39-37-14-11-31-27-33(51-43(49)30-9-7-6-8-10-30)13-16-35(31)36(37)20-24-45(39,42)3/h6-10,12-13,16,27-28,36-42H,11,14-15,17-26H2,1-5H3/t36-,37-,38-,39+,40+,41+,42+,44+,45+,46+,47+/m1/s1
InChIKeyRILLVFWWKQLWAW-CKVSDFOKSA-N
XLogP10.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.98
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 90674709) is [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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)O[C@@]1(C)CC[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@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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 RILLVFWWKQLWAW-CKVSDFOKSA-N. The full InChI is InChI=1S/C47H58O5/c1-29(48)52-47(5)26-22-41-38-15-12-32-28-34(19-23-44(32,2)40(38)21-25-46(41,47)4)50-42-18-17-39-37-14-11-31-27-33(51-43(49)30-9-7-6-8-10-30)13-16-35(31)36(37)20-24-45(39,42)3/h6-10,12-13,16,27-28,36-42H,11,14-15,17-26H2,1-5H3/t36-,37-,38-,39+,40+,41+,42+,44+,45+,46+,47+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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 702.98 g/mol, XLogP of 10.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-17-[[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13,17-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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 90674709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).