[(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate

C34H46O6 — CID 59386596

IUPAC[(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)O[C@]2(C3(C)OCCO3)CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)cc1
InChIInChI=1S/C34H46O6/c1-5-23-6-8-24(9-7-23)29(35)40-34(32(4)36-18-19-37-32)15-13-28-26-11-10-25-22-33(38-20-21-39-33)17-16-30(25,2)27(26)12-14-31(28,34)3/h6-10,26-28H,5,11-22H2,1-4H3/t26-,27+,28+,30+,31+,34-/m1/s1
InChIKeyKCTUZFZIUQIMLE-VCSRRQNYSA-N
MW550.74 g/mol
LogP6.61
Rot. Bonds4

About [(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate

[(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate (PubChem CID 59386596) has the molecular formula C34H46O6 and a molecular weight of 550.74 g/mol. Its IUPAC name is [(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate.

Molecular Properties

Compound Name[(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate
PubChem CID59386596
Molecular FormulaC34H46O6
Molecular Weight550.74 g/mol
Exact Mass550.33
IUPAC Name[(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)O[C@]2(C3(C)OCCO3)CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)cc1
InChIInChI=1S/C34H46O6/c1-5-23-6-8-24(9-7-23)29(35)40-34(32(4)36-18-19-37-32)15-13-28-26-11-10-25-22-33(38-20-21-39-33)17-16-30(25,2)27(26)12-14-31(28,34)3/h6-10,26-28H,5,11-22H2,1-4H3/t26-,27+,28+,30+,31+,34-/m1/s1
InChIKeyKCTUZFZIUQIMLE-VCSRRQNYSA-N
XLogP6.61
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate with MolForge

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Related Compounds

(8'R,9'R,10'R,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 139024434
10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 14445373
[(17'S)-17'-acetyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 117066290
CID 40544151
CID 40544151
CID 11872269
CID 11872269
17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 3782755
1-(10',13'-dimethyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone
CID 4518413
1-[(3S,10R,13S,17S)-3-[(4-ethylphenyl)methoxy]-3,17-dihydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 140692516
lithium;hydride;3-[(8'R,9'S,10'R,13'S,14'S,17'S)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]prop-2-ynoic acid
CID 173366603
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874
[(8S,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] acetate
CID 11868814
CID 124904098
CID 124904098

Frequently Asked Questions

What is the IUPAC name of [(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate?
The IUPAC name of [(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate (CID 59386596) is [(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate.
What is the SMILES notation for [(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate?
The canonical SMILES for [(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate is CCc1ccc(C(=O)O[C@]2(C3(C)OCCO3)CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)cc1.
What is the InChIKey of [(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate?
The InChIKey is KCTUZFZIUQIMLE-VCSRRQNYSA-N. The full InChI is InChI=1S/C34H46O6/c1-5-23-6-8-24(9-7-23)29(35)40-34(32(4)36-18-19-37-32)15-13-28-26-11-10-25-22-33(38-20-21-39-33)17-16-30(25,2)27(26)12-14-31(28,34)3/h6-10,26-28H,5,11-22H2,1-4H3/t26-,27+,28+,30+,31+,34-/m1/s1.
What are the key properties of [(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate?
[(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate has a molecular weight of 550.74 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8'R,9'S,10'R,13'S,14'S,17'R)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] 4-ethylbenzoate is sourced from PubChem (CID 59386596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).