[(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate

C27H39NO4 — CID 99574037

IUPAC[(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate
SMILESCC(=O)OC/C(=C\C#N)[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/C27H39NO4/c1-17(29)31-16-19(11-14-28)23-7-8-24-22-6-5-20-15-21(32-18(2)30)9-12-26(20,3)25(22)10-13-27(23,24)4/h11,20-25H,5-10,12-13,15-16H2,1-4H3/b19-11+/t20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
InChIKeyGTNLNZAZXARJCQ-DHKSFIJASA-N
MW441.61 g/mol
LogP5.59
Rot. Bonds4

About [(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate

[(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate (PubChem CID 99574037) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is [(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate
PubChem CID99574037
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC Name[(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate
SMILESCC(=O)OC/C(=C\C#N)[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/C27H39NO4/c1-17(29)31-16-19(11-14-28)23-7-8-24-22-6-5-20-15-21(32-18(2)30)9-12-26(20,3)25(22)10-13-27(23,24)4/h11,20-25H,5-10,12-13,15-16H2,1-4H3/b19-11+/t20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
InChIKeyGTNLNZAZXARJCQ-DHKSFIJASA-N
XLogP5.59
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate with MolForge

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Related Compounds

[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
[(E)-2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-cyanoprop-2-enyl] acetate
CID 54610367
[(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
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-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 10545349
[(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
[(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
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-acetyloxybutanoate
CID 166520073
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

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate?
The IUPAC name of [(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate (CID 99574037) is [(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate.
What is the SMILES notation for [(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate?
The canonical SMILES for [(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate is CC(=O)OC/C(=C\C#N)[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 [(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate?
The InChIKey is GTNLNZAZXARJCQ-DHKSFIJASA-N. The full InChI is InChI=1S/C27H39NO4/c1-17(29)31-16-19(11-14-28)23-7-8-24-22-6-5-20-15-21(32-18(2)30)9-12-26(20,3)25(22)10-13-27(23,24)4/h11,20-25H,5-10,12-13,15-16H2,1-4H3/b19-11+/t20-,21-,22-,23+,24-,25-,26-,27+/m0/s1.
What are the key properties of [(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate?
[(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate has a molecular weight of 441.61 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[(3S,5S,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]-3-cyanoprop-2-enyl] acetate is sourced from PubChem (CID 99574037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).