[(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

C29H46O5 — CID 70629300

IUPAC[(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
SMILESCO[C@H](OC1CCCC1)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3[C@H](C)CC4=CCCC[C@]4(CO)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H46O5/c1-19-17-21-9-7-8-14-28(21,18-30)24-12-15-27(3)23(25(19)24)13-16-29(27,34-20(2)31)26(32-4)33-22-10-5-6-11-22/h9,19,22-26,30H,5-8,10-18H2,1-4H3/t19-,23+,24+,25+,26-,27+,28-,29+/m1/s1
InChIKeyIMYJEGUIWMCFPZ-QSHGMWHDSA-N
MW474.68 g/mol
LogP5.79
Rot. Bonds6

About [(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

[(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 (PubChem CID 70629300) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70629300
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name[(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
SMILESCO[C@H](OC1CCCC1)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3[C@H](C)CC4=CCCC[C@]4(CO)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H46O5/c1-19-17-21-9-7-8-14-28(21,18-30)24-12-15-27(3)23(25(19)24)13-16-29(27,34-20(2)31)26(32-4)33-22-10-5-6-11-22/h9,19,22-26,30H,5-8,10-18H2,1-4H3/t19-,23+,24+,25+,26-,27+,28-,29+/m1/s1
InChIKeyIMYJEGUIWMCFPZ-QSHGMWHDSA-N
XLogP5.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
[(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
(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
[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,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,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,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
[(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
(17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 24944350
[(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22803277
(7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-7,13-dimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22797458

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H](OC1CCCC1)[C@@]1(OC(C)=O)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,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?
The InChIKey is IMYJEGUIWMCFPZ-QSHGMWHDSA-N. The full InChI is InChI=1S/C29H46O5/c1-19-17-21-9-7-8-14-28(21,18-30)24-12-15-27(3)23(25(19)24)13-16-29(27,34-20(2)31)26(32-4)33-22-10-5-6-11-22/h9,19,22-26,30H,5-8,10-18H2,1-4H3/t19-,23+,24+,25+,26-,27+,28-,29+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 474.68 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70629300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).