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

C36H47N3O3S — CID 71454019

IUPACmethyl (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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C/C(=N/NC(=S)Nc5cccc6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H47N3O3S/c1-22(12-15-32(41)42-4)27-13-14-28-33-29(17-19-36(27,28)3)35(2)18-16-25(20-24(35)21-31(33)40)38-39-34(43)37-30-11-7-9-23-8-5-6-10-26(23)30/h5-11,22,24,27-29,33H,12-21H2,1-4H3,(H2,37,39,43)/b38-25+/t22-,24+,27-,28+,29+,33+,35+,36-/m1/s1
InChIKeyDILFKNZJMFIMBV-VBGOFTNHSA-N
MW601.86 g/mol
LogP7.91
Rot. Bonds6

About 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

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 (PubChem CID 71454019) has the molecular formula C36H47N3O3S and a molecular weight of 601.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID71454019
Molecular FormulaC36H47N3O3S
Molecular Weight601.86 g/mol
Exact Mass601.33
IUPAC Namemethyl (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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C/C(=N/NC(=S)Nc5cccc6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C36H47N3O3S/c1-22(12-15-32(41)42-4)27-13-14-28-33-29(17-19-36(27,28)3)35(2)18-16-25(20-24(35)21-31(33)40)38-39-34(43)37-30-11-7-9-23-8-5-6-10-26(23)30/h5-11,22,24,27-29,33H,12-21H2,1-4H3,(H2,37,39,43)/b38-25+/t22-,24+,27-,28+,29+,33+,35+,36-/m1/s1
InChIKeyDILFKNZJMFIMBV-VBGOFTNHSA-N
XLogP7.91
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.86
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,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 with MolForge

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Related Compounds

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
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 (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 (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-(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
methyl (4R)-4-[(3R,5S,10S,13R)-3,10,13-trimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59799027
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-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 45044705
methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 77271373
methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate
CID 102047073
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C/C(=N/NC(=S)Nc5cccc6ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is DILFKNZJMFIMBV-VBGOFTNHSA-N. The full InChI is InChI=1S/C36H47N3O3S/c1-22(12-15-32(41)42-4)27-13-14-28-33-29(17-19-36(27,28)3)35(2)18-16-25(20-24(35)21-31(33)40)38-39-34(43)37-30-11-7-9-23-8-5-6-10-26(23)30/h5-11,22,24,27-29,33H,12-21H2,1-4H3,(H2,37,39,43)/b38-25+/t22-,24+,27-,28+,29+,33+,35+,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 601.86 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71454019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).