[(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

C28H42O4 — CID 22797475

IUPAC[(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
SMILESCC(=O)O[C@@]1(COC2=CCCC2)CC[C@H]2[C@@H]3[C@H](C)CC4=CCCC[C@]4(CO)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H42O4/c1-19-16-21-8-6-7-13-27(21,17-29)24-11-14-26(3)23(25(19)24)12-15-28(26,32-20(2)30)18-31-22-9-4-5-10-22/h8-9,19,23-25,29H,4-7,10-18H2,1-3H3/t19-,23+,24+,25+,26+,27-,28-/m1/s1
InChIKeyDRXIXGMLUWXPSY-QENQPQICSA-N
MW442.64 g/mol
LogP5.94
Rot. Bonds5

About [(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

[(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 (PubChem CID 22797475) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22797475
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name[(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
SMILESCC(=O)O[C@@]1(COC2=CCCC2)CC[C@H]2[C@@H]3[C@H](C)CC4=CCCC[C@]4(CO)[C@H]3CC[C@@]21C
InChIInChI=1S/C28H42O4/c1-19-16-21-8-6-7-13-27(21,17-29)24-11-14-26(3)23(25(19)24)12-15-28(26,32-20(2)30)18-31-22-9-4-5-10-22/h8-9,19,23-25,29H,4-7,10-18H2,1-3H3/t19-,23+,24+,25+,26+,27-,28-/m1/s1
InChIKeyDRXIXGMLUWXPSY-QENQPQICSA-N
XLogP5.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(7R,8R,9S,10S,13S,14S,17R)-17-[(R)-cyclopentyloxy(methoxy)methyl]-10-(hydroxymethyl)-7,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70629300
[(7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-7,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70583457
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57104245
[(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
(7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-7,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70584995
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155521581
(8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70605100
(8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 67024658
[10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 536544
(8R,9R,10S,13S,14S)-3,17-di(cyclopenten-1-yloxy)-10-(cyclopenten-1-yloxymethyl)-13,17-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 70605914
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
[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70628871

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@]1(COC2=CCCC2)CC[C@H]2[C@@H]3[C@H](C)CC4=CCCC[C@]4(CO)[C@H]3CC[C@@]21C.
What is the InChIKey of [(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?
The InChIKey is DRXIXGMLUWXPSY-QENQPQICSA-N. The full InChI is InChI=1S/C28H42O4/c1-19-16-21-8-6-7-13-27(21,17-29)24-11-14-26(3)23(25(19)24)12-15-28(26,32-20(2)30)18-31-22-9-4-5-10-22/h8-9,19,23-25,29H,4-7,10-18H2,1-3H3/t19-,23+,24+,25+,26+,27-,28-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 442.64 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22797475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).