(Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen

C32H50O2 — CID 142402947

IUPAC(Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen
SMILESCC.CC(=O)/C(=C(/C)O)c1ccc(C2CC[C@@]3(C)C4=CC[C@@]5(C)CCC[C@@H]5[C@H]4CCC3C2)cc1.[H][H].[H][H]
InChIInChI=1S/C30H40O2.C2H6.2H2/c1-19(31)28(20(2)32)22-9-7-21(8-10-22)23-13-17-30(4)24(18-23)11-12-25-26-6-5-15-29(26,3)16-14-27(25)30;1-2;;/h7-10,14,23-26,31H,5-6,11-13,15-18H2,1-4H3;1-2H3;2*1H/b28-19+;;;/t23?,24?,25-,26-,29-,30-;;;/m1.../s1
InChIKeyLJJHYKVTNQFENZ-RFEUQFMYSA-N
MW466.75 g/mol
LogP9.52
Rot. Bonds3

About (Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen

(Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen (PubChem CID 142402947) has the molecular formula C32H50O2 and a molecular weight of 466.75 g/mol. Its IUPAC name is (Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name(Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen
PubChem CID142402947
Molecular FormulaC32H50O2
Molecular Weight466.75 g/mol
Exact Mass466.38
IUPAC Name(Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen
SMILESCC.CC(=O)/C(=C(/C)O)c1ccc(C2CC[C@@]3(C)C4=CC[C@@]5(C)CCC[C@@H]5[C@H]4CCC3C2)cc1.[H][H].[H][H]
InChIInChI=1S/C30H40O2.C2H6.2H2/c1-19(31)28(20(2)32)22-9-7-21(8-10-22)23-13-17-30(4)24(18-23)11-12-25-26-6-5-15-29(26,3)16-14-27(25)30;1-2;;/h7-10,14,23-26,31H,5-6,11-13,15-18H2,1-4H3;1-2H3;2*1H/b28-19+;;;/t23?,24?,25-,26-,29-,30-;;;/m1.../s1
InChIKeyLJJHYKVTNQFENZ-RFEUQFMYSA-N
XLogP9.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen with MolForge

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Related Compounds

[(3R,5S,8R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125028275
1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134990987
[(3R,5S,8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031824
(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5R,8S,10S,13S,14S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 159593866
[(3R,5R,8S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate;[(3R,5R,8S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 161300483
[(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124522763
(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123443908
(8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
CID 174882868
10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490752
(1R,2R,4S,5'S,6R,7R,8S,9R,13R,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-11-ene-6,2'-oxane]-16-ol
CID 163027893
(1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
CID 70696259
(3R,10S,13S)-17-ethylidene-10,13-dimethyl-3-phosphoroso-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 123878032

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen?
The IUPAC name of (Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen (CID 142402947) is (Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen.
What is the SMILES notation for (Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen?
The canonical SMILES for (Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen is CC.CC(=O)/C(=C(/C)O)c1ccc(C2CC[C@@]3(C)C4=CC[C@@]5(C)CCC[C@@H]5[C@H]4CCC3C2)cc1.[H][H].[H][H].
What is the InChIKey of (Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen?
The InChIKey is LJJHYKVTNQFENZ-RFEUQFMYSA-N. The full InChI is InChI=1S/C30H40O2.C2H6.2H2/c1-19(31)28(20(2)32)22-9-7-21(8-10-22)23-13-17-30(4)24(18-23)11-12-25-26-6-5-15-29(26,3)16-14-27(25)30;1-2;;/h7-10,14,23-26,31H,5-6,11-13,15-18H2,1-4H3;1-2H3;2*1H/b28-19+;;;/t23?,24?,25-,26-,29-,30-;;;/m1.../s1.
What are the key properties of (Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen?
(Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen has a molecular weight of 466.75 g/mol, XLogP of 9.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(8R,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]phenyl]-4-hydroxypent-3-en-2-one;ethane;molecular hydrogen is sourced from PubChem (CID 142402947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).