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

C46H56O4 — CID 90674719

IUPAC[(8R,9S,13S,14S,17S)-17-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C46H56O4/c1-28(47)38-16-17-40-37-14-11-31-27-33(20-23-44(31,2)41(37)22-25-45(38,40)3)49-42-19-18-39-36-13-10-30-26-32(50-43(48)29-8-6-5-7-9-29)12-15-34(30)35(36)21-24-46(39,42)4/h5-9,11-12,15,26-27,35-42H,10,13-14,16-25H2,1-4H3/t35-,36-,37+,38-,39+,40+,41+,42+,44+,45-,46+/m1/s1
InChIKeyREIRUTUQDQPVEV-VDEHUAOESA-N
MW672.95 g/mol
LogP10.81
Rot. Bonds5

About [(8R,9S,13S,14S,17S)-17-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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 90674719) has the molecular formula C46H56O4 and a molecular weight of 672.95 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID90674719
Molecular FormulaC46H56O4
Molecular Weight672.95 g/mol
Exact Mass672.42
IUPAC Name[(8R,9S,13S,14S,17S)-17-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C46H56O4/c1-28(47)38-16-17-40-37-14-11-31-27-33(20-23-44(31,2)41(37)22-25-45(38,40)3)49-42-19-18-39-36-13-10-30-26-32(50-43(48)29-8-6-5-7-9-29)12-15-34(30)35(36)21-24-46(39,42)4/h5-9,11-12,15,26-27,35-42H,10,13-14,16-25H2,1-4H3/t35-,36-,37+,38-,39+,40+,41+,42+,44+,45-,46+/m1/s1
InChIKeyREIRUTUQDQPVEV-VDEHUAOESA-N
XLogP10.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 510.81
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-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 90674719) is [(8R,9S,13S,14S,17S)-17-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8R,9S,13S,14S,17S)-17-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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 REIRUTUQDQPVEV-VDEHUAOESA-N. The full InChI is InChI=1S/C46H56O4/c1-28(47)38-16-17-40-37-14-11-31-27-33(20-23-44(31,2)41(37)22-25-45(38,40)3)49-42-19-18-39-36-13-10-30-26-32(50-43(48)29-8-6-5-7-9-29)12-15-34(30)35(36)21-24-46(39,42)4/h5-9,11-12,15,26-27,35-42H,10,13-14,16-25H2,1-4H3/t35-,36-,37+,38-,39+,40+,41+,42+,44+,45-,46+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-17-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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 672.95 g/mol, XLogP of 10.81, 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-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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 90674719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).