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

C26H43N3O3 — CID 11888318

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

About 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

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 (PubChem CID 11888318) has the molecular formula C26H43N3O3 and a molecular weight of 445.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11888318
Molecular FormulaC26H43N3O3
Molecular Weight445.65 g/mol
Exact Mass445.33
IUPAC Namemethyl (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
SMILESCOC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=NNC(N)=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H43N3O3/c1-16(5-10-23(30)32-4)20-8-9-21-19-7-6-17-15-18(28-29-24(27)31)11-13-25(17,2)22(19)12-14-26(20,21)3/h16-17,19-22H,5-15H2,1-4H3,(H3,27,29,31)/t16-,17+,19+,20+,21+,22-,25-,26+/m0/s1
InChIKeyZREFGLLKWFJLDH-PNBODWAJSA-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-[(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 with MolForge

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Related Compounds

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
ethane;methyl (4R)-4-(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 145266335
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 5-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexanoate
CID 23400079
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-hydroxy-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 58463084
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-hydroxy-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 126640718
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,10S,13R)-3-methoxy-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 170743189
methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-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 126640827
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-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 125030331

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@@H]4CC(=NNC(N)=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is ZREFGLLKWFJLDH-PNBODWAJSA-N. The full InChI is InChI=1S/C26H43N3O3/c1-16(5-10-23(30)32-4)20-8-9-21-19-7-6-17-15-18(28-29-24(27)31)11-13-25(17,2)22(19)12-14-26(20,21)3/h16-17,19-22H,5-15H2,1-4H3,(H3,27,29,31)/t16-,17+,19+,20+,21+,22-,25-,26+/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 11888318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).