2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid

C23H34O6 — CID 67877409

IUPAC2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCC(=O)OC1(CC(=O)O)CC[C@H]2[C@@H]3C(O)CC4CC(O)C=C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H34O6/c1-13(24)29-23(12-19(27)28)9-6-17-20-16(5-8-22(17,23)3)21(2)7-4-15(25)10-14(21)11-18(20)26/h4,7,14-18,20,25-26H,5-6,8-12H2,1-3H3,(H,27,28)/t14?,15?,16-,17+,18?,20-,21+,22+,23?/m1/s1
InChIKeyBRXRMZASRVAYBK-GHDKQRMOSA-N
MW406.52 g/mol
LogP2.91
Rot. Bonds3

About 2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid

2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid (PubChem CID 67877409) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
PubChem CID67877409
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
SMILESCC(=O)OC1(CC(=O)O)CC[C@H]2[C@@H]3C(O)CC4CC(O)C=C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C23H34O6/c1-13(24)29-23(12-19(27)28)9-6-17-20-16(5-8-22(17,23)3)21(2)7-4-15(25)10-14(21)11-18(20)26/h4,7,14-18,20,25-26H,5-6,8-12H2,1-3H3,(H,27,28)/t14?,15?,16-,17+,18?,20-,21+,22+,23?/m1/s1
InChIKeyBRXRMZASRVAYBK-GHDKQRMOSA-N
XLogP2.91
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid with MolForge

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Related Compounds

(3R,5S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 69002908
(8R,9R,10R,13S,14S)-16-fluoro-17-imino-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7-diol
CID 90715147
(3R,5S,7S,8R,9S,10R,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708903
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57066663
[(7R,8R,9S,10S,13S,14S,17S)-17-(cyclopenten-1-yloxymethyl)-10-(hydroxymethyl)-7,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22797475
[(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate
CID 69494007
(3R,5S,7S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708901
(8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57222001
1-[(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone;sulfuric acid
CID 146192930
ethyl [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl] carbonate
CID 11279938
[(8R,9S,10R,13S,14S,17R)-17-ethyl-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91358405
(3R,5R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 53476946

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The IUPAC name of 2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid (CID 67877409) is 2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid.
What is the SMILES notation for 2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The canonical SMILES for 2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid is CC(=O)OC1(CC(=O)O)CC[C@H]2[C@@H]3C(O)CC4CC(O)C=C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of 2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
The InChIKey is BRXRMZASRVAYBK-GHDKQRMOSA-N. The full InChI is InChI=1S/C23H34O6/c1-13(24)29-23(12-19(27)28)9-6-17-20-16(5-8-22(17,23)3)21(2)7-4-15(25)10-14(21)11-18(20)26/h4,7,14-18,20,25-26H,5-6,8-12H2,1-3H3,(H,27,28)/t14?,15?,16-,17+,18?,20-,21+,22+,23?/m1/s1.
What are the key properties of 2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid?
2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid has a molecular weight of 406.52 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9R,10R,13S,14S)-17-acetyloxy-3,7-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid is sourced from PubChem (CID 67877409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).