(10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione

C33H40N2O4 — CID 91531556

IUPAC(10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCOc1cc(C=C2CC3C4CC=C5CC(=O)CC[C@]5(C)C4CC[C@]3(C)C2=O)ccc1OCCCn1ccnc1
InChIInChI=1S/C33H40N2O4/c1-32-11-9-25(36)20-24(32)6-7-26-27(32)10-12-33(2)28(26)19-23(31(33)37)17-22-5-8-29(30(18-22)38-3)39-16-4-14-35-15-13-34-21-35/h5-6,8,13,15,17-18,21,26-28H,4,7,9-12,14,16,19-20H2,1-3H3/t26?,27?,28?,32-,33-/m0/s1
InChIKeyWMSRWHNJTSFQTM-LWWBCTHUSA-N
MW528.69 g/mol
LogP6.46
Rot. Bonds7

About (10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione

(10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 91531556) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is (10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID91531556
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Name(10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCOc1cc(C=C2CC3C4CC=C5CC(=O)CC[C@]5(C)C4CC[C@]3(C)C2=O)ccc1OCCCn1ccnc1
InChIInChI=1S/C33H40N2O4/c1-32-11-9-25(36)20-24(32)6-7-26-27(32)10-12-33(2)28(26)19-23(31(33)37)17-22-5-8-29(30(18-22)38-3)39-16-4-14-35-15-13-34-21-35/h5-6,8,13,15,17-18,21,26-28H,4,7,9-12,14,16,19-20H2,1-3H3/t26?,27?,28?,32-,33-/m0/s1
InChIKeyWMSRWHNJTSFQTM-LWWBCTHUSA-N
XLogP6.46
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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,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,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 25179035
[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;hydrate
CID 139058736
[(3S,8R,9S,10R,13S,14S,16E)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 25179600
(3R,8R,9S,10R,13S,14S,16E)-16-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 99567185
[(3S,8R,9S,10R,13S,14S,16E)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-17-oxo-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 51033848
(3S,8S,9R,10R,13R,14R,16Z)-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 124900335
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
(8R,9S,10R,13S,14S)-16-[[3-(3-chloropropoxy)phenyl]methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 89147648
(1S,2R,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-8,14-dien-5-one;(1S,2R,11R,12S,16S)-15-imidazol-1-yl-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadeca-8,14-dien-6-one
CID 159143516
(3S,8R,9R,10R,13S,14R,16E)-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 124903332

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 91531556) is (10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione is COc1cc(C=C2CC3C4CC=C5CC(=O)CC[C@]5(C)C4CC[C@]3(C)C2=O)ccc1OCCCn1ccnc1.
What is the InChIKey of (10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is WMSRWHNJTSFQTM-LWWBCTHUSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-32-11-9-25(36)20-24(32)6-7-26-27(32)10-12-33(2)28(26)19-23(31(33)37)17-22-5-8-29(30(18-22)38-3)39-16-4-14-35-15-13-34-21-35/h5-6,8,13,15,17-18,21,26-28H,4,7,9-12,14,16,19-20H2,1-3H3/t26?,27?,28?,32-,33-/m0/s1.
What are the key properties of (10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 528.69 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-16-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methylidene]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 91531556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).