[(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C34H48N2O2 — CID 5471013

IUPAC[(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1/C(=C/c2ccc(N(C)C)cc2)C[C@H]2[C@@H]3CC=C4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H48N2O2/c1-23(37)38-32-25(20-24-8-11-27(12-9-24)35(4)5)21-31-29-13-10-26-22-28(36-18-6-7-19-36)14-16-33(26,2)30(29)15-17-34(31,32)3/h8-12,20,28-32H,6-7,13-19,21-22H2,1-5H3/b25-20+/t28-,29+,30-,31-,32-,33-,34-/m0/s1
InChIKeyDQGRKGXQBAWZMX-ZSSAHIQMSA-N
MW516.77 g/mol
LogP7.10
Rot. Bonds4

About [(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 5471013) has the molecular formula C34H48N2O2 and a molecular weight of 516.77 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID5471013
Molecular FormulaC34H48N2O2
Molecular Weight516.77 g/mol
Exact Mass516.37
IUPAC Name[(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1/C(=C/c2ccc(N(C)C)cc2)C[C@H]2[C@@H]3CC=C4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C34H48N2O2/c1-23(37)38-32-25(20-24-8-11-27(12-9-24)35(4)5)21-31-29-13-10-26-22-28(36-18-6-7-19-36)14-16-33(26,2)30(29)15-17-34(31,32)3/h8-12,20,28-32H,6-7,13-19,21-22H2,1-5H3/b25-20+/t28-,29+,30-,31-,32-,33-,34-/m0/s1
InChIKeyDQGRKGXQBAWZMX-ZSSAHIQMSA-N
XLogP7.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 177477579
[(3S,5S,8R,9S,10S,13S,14S,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 53360424
2-[(3S,8R,9S,10R,13S,14S,17S)-3,17-diacetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]acetic acid
CID 131878588
(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 177409399
(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,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 51041216
[(3S,10S,13S,16E,17S)-10,13-dimethyl-3-morpholin-4-yl-16-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 56640211
(3R,8S,9R,10R,13S,14R,16E,17S)-16-[(4-fluorophenyl)methylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124711725
(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,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate dibromide
CID 51033617
[(16E)-10,13-dimethyl-17-oxo-16-(pyrrolidin-1-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5358289
(3S,8S,9R,10R,13S,14R,16Z,17R)-16-benzylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124897260

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 5471013) is [(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1/C(=C/c2ccc(N(C)C)cc2)C[C@H]2[C@@H]3CC=C4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is DQGRKGXQBAWZMX-ZSSAHIQMSA-N. The full InChI is InChI=1S/C34H48N2O2/c1-23(37)38-32-25(20-24-8-11-27(12-9-24)35(4)5)21-31-29-13-10-26-22-28(36-18-6-7-19-36)14-16-33(26,2)30(29)15-17-34(31,32)3/h8-12,20,28-32H,6-7,13-19,21-22H2,1-5H3/b25-20+/t28-,29+,30-,31-,32-,33-,34-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 516.77 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[4-(dimethylamino)phenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 5471013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).