[(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

C30H36O4 — CID 70117958

IUPAC[(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCCO/C=C1\C[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C30H36O4/c1-4-32-19-23-17-28-27-12-10-22-16-24(33-18-21-8-6-5-7-9-21)11-13-25(22)26(27)14-15-30(28,3)29(23)34-20(2)31/h5-9,11,13,16,19,26-29H,4,10,12,14-15,17-18H2,1-3H3/b23-19+/t26-,27-,28+,29+,30+/m1/s1
InChIKeyHMCLHVVUXKOORB-OVVFVCBESA-N
MW460.61 g/mol
LogP6.58
Rot. Bonds6

About [(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 70117958) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is [(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID70117958
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name[(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCCO/C=C1\C[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]2(C)[C@H]1OC(C)=O
InChIInChI=1S/C30H36O4/c1-4-32-19-23-17-28-27-12-10-22-16-24(33-18-21-8-6-5-7-9-21)11-13-25(22)26(27)14-15-30(28,3)29(23)34-20(2)31/h5-9,11,13,16,19,26-29H,4,10,12,14-15,17-18H2,1-3H3/b23-19+/t26-,27-,28+,29+,30+/m1/s1
InChIKeyHMCLHVVUXKOORB-OVVFVCBESA-N
XLogP6.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8S,9R,13S,14S,16E,17R)-3-methoxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 51852067
1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone
CID 58622091
[(16E)-3-acetyloxy-16-[(4-methoxyphenyl)methylidene]-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 19589886
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098
(13S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 177290867
(8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524903
2-[[(13S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 22858087
[(8R,9S,13S,14S,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87396758
3-[[(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]propan-1-ol
CID 126565127
(17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)-(4-methylpiperazin-1-yl)methanone
CID 11202619
(8S,9R,13R,14R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene
CID 131700269

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (CID 70117958) is [(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is CCO/C=C1\C[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]2(C)[C@H]1OC(C)=O.
What is the InChIKey of [(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is HMCLHVVUXKOORB-OVVFVCBESA-N. The full InChI is InChI=1S/C30H36O4/c1-4-32-19-23-17-28-27-12-10-22-16-24(33-18-21-8-6-5-7-9-21)11-13-25(22)26(27)14-15-30(28,3)29(23)34-20(2)31/h5-9,11,13,16,19,26-29H,4,10,12,14-15,17-18H2,1-3H3/b23-19+/t26-,27-,28+,29+,30+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 460.61 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,16E,17R)-16-(ethoxymethylidene)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 70117958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).