methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate

C26H38O5 — CID 99572025

IUPACmethyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H38O5/c1-16(27)31-18-11-13-25(2)17(15-18)5-6-19-20-7-8-22(23(28)9-10-24(29)30-4)26(20,3)14-12-21(19)25/h9-10,17-22H,5-8,11-15H2,1-4H3/b10-9+/t17-,18-,19+,20+,21+,22-,25+,26+/m1/s1
InChIKeyAQYUDBVIVLGHDD-FXMHHCPFSA-N
MW430.59 g/mol
LogP4.88
Rot. Bonds4

About methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate

methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate (PubChem CID 99572025) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate
PubChem CID99572025
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Namemethyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H38O5/c1-16(27)31-18-11-13-25(2)17(15-18)5-6-19-20-7-8-22(23(28)9-10-24(29)30-4)26(20,3)14-12-21(19)25/h9-10,17-22H,5-8,11-15H2,1-4H3/b10-9+/t17-,18-,19+,20+,21+,22-,25+,26+/m1/s1
InChIKeyAQYUDBVIVLGHDD-FXMHHCPFSA-N
XLogP4.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate with MolForge

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Related Compounds

methyl (Z)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate
CID 99572023
methyl (E)-4-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate
CID 99572030
[(3S,5R,8R,9S,10S,13S,14S,17S)-17-[(Z)-1-methoxy-3-oxoprop-1-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572006
[(3S,5R,8R,9S,10S,13S,14S,17S)-17-[(E)-1-methoxy-3-oxoprop-1-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572004
[17-[(Z)-1-methoxy-3-oxoprop-1-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6377589
[17-(2-diazoacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 3515315
[(8R,9S,10S,13S,14S,17S)-17-(2-diazoacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90964711
[(3R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154127885
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944035
[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99571723
[2-[(3R,5S,8R,9S,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029952
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate (CID 99572025) is methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate?
The InChIKey is AQYUDBVIVLGHDD-FXMHHCPFSA-N. The full InChI is InChI=1S/C26H38O5/c1-16(27)31-18-11-13-25(2)17(15-18)5-6-19-20-7-8-22(23(28)9-10-24(29)30-4)26(20,3)14-12-21(19)25/h9-10,17-22H,5-8,11-15H2,1-4H3/b10-9+/t17-,18-,19+,20+,21+,22-,25+,26+/m1/s1.
What are the key properties of methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate?
methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate has a molecular weight of 430.59 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 99572025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).