methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C39H50Br2N6O2S2 — CID 71462963

IUPACmethyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)Nc4ccc(Br)cc4)C[C@@H]4C/C(=N/NC(=S)Nc5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H50Br2N6O2S2/c1-23(5-16-34(48)49-4)30-14-15-31-35-32(18-20-39(30,31)3)38(2)19-17-29(44-46-36(50)42-27-10-6-25(40)7-11-27)21-24(38)22-33(35)45-47-37(51)43-28-12-8-26(41)9-13-28/h6-13,23-24,30-32,35H,5,14-22H2,1-4H3,(H2,42,46,50)(H2,43,47,51)/b44-29+,45-33+/t23-,24+,30-,31+,32+,35+,38+,39-/m1/s1
InChIKeyQAWWOZZBYBDJMU-KNTHJOQCSA-N
MW858.81 g/mol
LogP10.05
Rot. Bonds8

About methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 71462963) has the molecular formula C39H50Br2N6O2S2 and a molecular weight of 858.81 g/mol. Its IUPAC name is methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID71462963
Molecular FormulaC39H50Br2N6O2S2
Molecular Weight858.81 g/mol
Exact Mass856.18
IUPAC Namemethyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)Nc4ccc(Br)cc4)C[C@@H]4C/C(=N/NC(=S)Nc5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H50Br2N6O2S2/c1-23(5-16-34(48)49-4)30-14-15-31-35-32(18-20-39(30,31)3)38(2)19-17-29(44-46-36(50)42-27-10-6-25(40)7-11-27)21-24(38)22-33(35)45-47-37(51)43-28-12-8-26(41)9-13-28/h6-13,23-24,30-32,35H,5,14-22H2,1-4H3,(H2,42,46,50)(H2,43,47,51)/b44-29+,45-33+/t23-,24+,30-,31+,32+,35+,38+,39-/m1/s1
InChIKeyQAWWOZZBYBDJMU-KNTHJOQCSA-N
XLogP10.05
TPSA99.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.81
LogP ≤ 510.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3E,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(naphthalen-1-ylcarbamothioylhydrazinylidene)-7-oxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 71454019
methyl (4S)-4-[(5S,8S,9S,10S,13R,14S,17R)-7-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 162811862
methyl (4S)-4-[(5R,8S,9S,10S,13R,14R,17R)-3-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11888318
methyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 22833531
methyl 4-(10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 535378
methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 146034193
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 7056814
methyl 4-[(5R,10S,13R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 18869233
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170987639
methyl 4-[(3R,5S,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138656276
methyl (4R)-4-(3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 144967382

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 71462963) is methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3/C(=N/NC(=S)Nc4ccc(Br)cc4)C[C@@H]4C/C(=N/NC(=S)Nc5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is QAWWOZZBYBDJMU-KNTHJOQCSA-N. The full InChI is InChI=1S/C39H50Br2N6O2S2/c1-23(5-16-34(48)49-4)30-14-15-31-35-32(18-20-39(30,31)3)38(2)19-17-29(44-46-36(50)42-27-10-6-25(40)7-11-27)21-24(38)22-33(35)45-47-37(51)43-28-12-8-26(41)9-13-28/h6-13,23-24,30-32,35H,5,14-22H2,1-4H3,(H2,42,46,50)(H2,43,47,51)/b44-29+,45-33+/t23-,24+,30-,31+,32+,35+,38+,39-/m1/s1.
What are the key properties of methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 858.81 g/mol, XLogP of 10.05, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3E,5S,7E,8R,9S,10S,13R,14S,17R)-3,7-bis[(4-bromophenyl)carbamothioylhydrazinylidene]-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 71462963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).