(2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide

C30H36N2O3 — CID 73355175

IUPAC(2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide
SMILESCOc1cccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=C(\C#N)C(N)=O)c1
InChIInChI=1S/C30H36N2O3/c1-29-11-9-21(33)16-20(29)7-8-23-25(29)10-12-30(2)26(23)15-19(27(30)24(17-31)28(32)34)13-18-5-4-6-22(14-18)35-3/h4-7,13-14,21,23,25-26,33H,8-12,15-16H2,1-3H3,(H2,32,34)/b19-13+,27-24-/t21-,23+,25-,26-,29-,30-/m0/s1
InChIKeySAYADAVUXKQNKC-RBSBALNMSA-N
MW472.63 g/mol
LogP5.32
Rot. Bonds3

About (2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide

(2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide (PubChem CID 73355175) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide
PubChem CID73355175
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name(2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide
SMILESCOc1cccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=C(\C#N)C(N)=O)c1
InChIInChI=1S/C30H36N2O3/c1-29-11-9-21(33)16-20(29)7-8-23-25(29)10-12-30(2)26(23)15-19(27(30)24(17-31)28(32)34)13-18-5-4-6-22(14-18)35-3/h4-7,13-14,21,23,25-26,33H,8-12,15-16H2,1-3H3,(H2,32,34)/b19-13+,27-24-/t21-,23+,25-,26-,29-,30-/m0/s1
InChIKeySAYADAVUXKQNKC-RBSBALNMSA-N
XLogP5.32
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102202303
[(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102202299
3-hydroxy-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 2879384
(3S,8R,9R,10R,13S,14R,16E)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11897752
(3S,8S,9R,10R,13R,14R)-16-benzylidene-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 162812749
(8R,9S,10R,13S,14S,16Z)-3-hydroxy-10,13-dimethyl-16-[(4-methylphenyl)methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 177411560
3-hydroxy-10,13-dimethyl-16-[[4-(trifluoromethoxy)phenyl]methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 4775191
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-amino-2-oxoacetate
CID 170306281
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124772222
(3S,8R,9S,10S,13R,14R,16E)-16-[[4-(dimethylamino)phenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11903252
(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-[[4-(trifluoromethyl)phenyl]methylidene]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124897855
3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71835399

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide?
The IUPAC name of (2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide (CID 73355175) is (2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide is COc1cccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=C(\C#N)C(N)=O)c1.
What is the InChIKey of (2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide?
The InChIKey is SAYADAVUXKQNKC-RBSBALNMSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-29-11-9-21(33)16-20(29)7-8-23-25(29)10-12-30(2)26(23)15-19(27(30)24(17-31)28(32)34)13-18-5-4-6-22(14-18)35-3/h4-7,13-14,21,23,25-26,33H,8-12,15-16H2,1-3H3,(H2,32,34)/b19-13+,27-24-/t21-,23+,25-,26-,29-,30-/m0/s1.
What are the key properties of (2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide?
(2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide has a molecular weight of 472.63 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(3S,8R,9S,10R,13S,14S,16E)-3-hydroxy-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetamide is sourced from PubChem (CID 73355175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).