[(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

C28H42O7 — CID 162851668

IUPAC[(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C[C@@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C
InChIInChI=1S/C28H42O7/c1-7-16(2)24(31)35-23-15-22-21(9-8-19-14-20(30)10-11-25(19,22)5)28(33)13-12-27(32,26(23,28)6)17(3)34-18(4)29/h7-8,17,20-23,30,32-33H,9-15H2,1-6H3/b16-7+/t17-,20-,21+,22+,23+,25-,26+,27+,28-/m0/s1
InChIKeySNODXXCIXZZWAD-TVKDTUDRSA-N
MW490.64 g/mol
LogP3.60
Rot. Bonds4

About [(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

[(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate (PubChem CID 162851668) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is [(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
PubChem CID162851668
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Name[(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@@H]1C[C@@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C
InChIInChI=1S/C28H42O7/c1-7-16(2)24(31)35-23-15-22-21(9-8-19-14-20(30)10-11-25(19,22)5)28(33)13-12-27(32,26(23,28)6)17(3)34-18(4)29/h7-8,17,20-23,30,32-33H,9-15H2,1-6H3/b16-7+/t17-,20-,21+,22+,23+,25-,26+,27+,28-/m0/s1
InChIKeySNODXXCIXZZWAD-TVKDTUDRSA-N
XLogP3.60
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3S,8R,9S,10R,12R,13S,14S,17R)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
CID 24882861
[3,8,14,17-tetrahydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
CID 162999380
[17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate
CID 162946258
(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,12,14,17-tetrol
CID 162960182
[(1S)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3,8,14,17-tetrahydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate
CID 163070856
[(3S,8S,9R,10R,13R,14R,17S)-17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 10007849
[(8S,9R,10R,13R,14S,17R)-3,8,14,17-tetrahydroxy-10,13-dimethyl-17-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
CID 102595330
[(3S,8S,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
CID 163018245
[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-acetyloxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573297
1-(12-acetyloxy-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate
CID 162896962
(3S,8S,9S,10R,12R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,12,14-triol
CID 162967663
[(3S,8R,9S,10R,12R,13R,14S,17R)-3-hydroxy-17-[(2R,4R,5S)-4-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 162939594

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate (CID 162851668) is [(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1C[C@@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@](O)([C@H](C)OC(C)=O)[C@@]12C.
What is the InChIKey of [(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?
The InChIKey is SNODXXCIXZZWAD-TVKDTUDRSA-N. The full InChI is InChI=1S/C28H42O7/c1-7-16(2)24(31)35-23-15-22-21(9-8-19-14-20(30)10-11-25(19,22)5)28(33)13-12-27(32,26(23,28)6)17(3)34-18(4)29/h7-8,17,20-23,30,32-33H,9-15H2,1-6H3/b16-7+/t17-,20-,21+,22+,23+,25-,26+,27+,28-/m0/s1.
What are the key properties of [(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate?
[(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate has a molecular weight of 490.64 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162851668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).