[(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate

C30H46O5 — CID 162857227

IUPAC[(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate
SMILESC=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H46O5/c1-6-19-8-10-23-22-9-7-20-16-21(11-13-30(20,5)24(22)12-14-29(19,23)4)35-25-15-17(2)26(32)27(33)28(25)34-18(3)31/h6-7,17,19,21-28,32-33H,1,8-16H2,2-5H3/t17-,19-,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+/m1/s1
InChIKeyHKQWZECGIGYNRT-NCXGWBBTSA-N
MW486.69 g/mol
LogP5.20
Rot. Bonds4

About [(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate

[(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate (PubChem CID 162857227) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is [(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate
PubChem CID162857227
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name[(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate
SMILESC=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H46O5/c1-6-19-8-10-23-22-9-7-20-16-21(11-13-30(20,5)24(22)12-14-29(19,23)4)35-25-15-17(2)26(32)27(33)28(25)34-18(3)31/h6-7,17,19,21-28,32-33H,1,8-16H2,2-5H3/t17-,19-,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+/m1/s1
InChIKeyHKQWZECGIGYNRT-NCXGWBBTSA-N
XLogP5.20
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate with MolForge

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Related Compounds

[(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 162899481
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(8R,9R,10R,13S,14S)-17-cyclopropyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67896756
[(1S)-1-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11943939
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
[(3R,8S,9S,10R,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875230
[(3S,8S,9S,10R,13S,14R,16S,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11877480
[(3R,8R,9S,10R,13S,14R,17R)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124919859

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate?
The IUPAC name of [(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate (CID 162857227) is [(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate?
The canonical SMILES for [(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate is C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate?
The InChIKey is HKQWZECGIGYNRT-NCXGWBBTSA-N. The full InChI is InChI=1S/C30H46O5/c1-6-19-8-10-23-22-9-7-20-16-21(11-13-30(20,5)24(22)12-14-29(19,23)4)35-25-15-17(2)26(32)27(33)28(25)34-18(3)31/h6-7,17,19,21-28,32-33H,1,8-16H2,2-5H3/t17-,19-,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+/m1/s1.
What are the key properties of [(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate?
[(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate has a molecular weight of 486.69 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate is sourced from PubChem (CID 162857227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).