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

C26H43N3O3 — CID 162811862

IUPACmethyl (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
SMILESCOC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3C(=NNC(N)=O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43N3O3/c1-16(8-11-22(30)32-4)18-9-10-19-23-20(12-14-26(18,19)3)25(2)13-6-5-7-17(25)15-21(23)28-29-24(27)31/h16-20,23H,5-15H2,1-4H3,(H3,27,29,31)/t16-,17-,18+,19-,20-,23+,25-,26+/m0/s1
InChIKeyCQCNMHGZPMKDSP-GRTUMAEYSA-N
MW445.65 g/mol
LogP5.26
Rot. Bonds5

About 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

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 (PubChem CID 162811862) has the molecular formula C26H43N3O3 and a molecular weight of 445.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID162811862
Molecular FormulaC26H43N3O3
Molecular Weight445.65 g/mol
Exact Mass445.33
IUPAC Namemethyl (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
SMILESCOC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3C(=NNC(N)=O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H43N3O3/c1-16(8-11-22(30)32-4)18-9-10-19-23-20(12-14-26(18,19)3)25(2)13-6-5-7-17(25)15-21(23)28-29-24(27)31/h16-20,23H,5-15H2,1-4H3,(H3,27,29,31)/t16-,17-,18+,19-,20-,23+,25-,26+/m0/s1
InChIKeyCQCNMHGZPMKDSP-GRTUMAEYSA-N
XLogP5.26
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
ethane;methyl (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145213930
methyl (4R)-4-[(3R,5R,7Z,8R,9S,10S,13R,14S,17R)-3-acetyloxy-7-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 135311608
methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 23253225
methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 145266194
methyl (4R)-4-[(7R,9S,14S)-10,13-dimethyl-7-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146665187
(4R)-4-[(10S,13R,17R)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 145307226
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284023
4-(10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 3907272
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 (4R)-4-[(5R,6Z,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170113341
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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3C(=NNC(N)=O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is CQCNMHGZPMKDSP-GRTUMAEYSA-N. The full InChI is InChI=1S/C26H43N3O3/c1-16(8-11-22(30)32-4)18-9-10-19-23-20(12-14-26(18,19)3)25(2)13-6-5-7-17(25)15-21(23)28-29-24(27)31/h16-20,23H,5-15H2,1-4H3,(H3,27,29,31)/t16-,17-,18+,19-,20-,23+,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.65 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162811862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).