methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate

C25H41NO4 — CID 71579856

IUPACmethyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)N[C@]12C
InChIInChI=1S/C25H41NO4/c1-15(5-10-23(29)30-4)19-8-9-20-18-7-6-16-13-17(27)11-12-24(16,2)21(18)14-22(28)26-25(19,20)3/h15-21,27H,5-14H2,1-4H3,(H,26,28)/t15-,16-,17+,18+,19-,20+,21+,24+,25-/m1/s1
InChIKeyNHXKTVOEEMDBPA-XHPWGDQZSA-N
MW419.61 g/mol
LogP4.07
Rot. Bonds4

About methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate

methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate (PubChem CID 71579856) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate
PubChem CID71579856
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Namemethyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)N[C@]12C
InChIInChI=1S/C25H41NO4/c1-15(5-10-23(29)30-4)19-8-9-20-18-7-6-16-13-17(27)11-12-24(16,2)21(18)14-22(28)26-25(19,20)3/h15-21,27H,5-14H2,1-4H3,(H,26,28)/t15-,16-,17+,18+,19-,20+,21+,24+,25-/m1/s1
InChIKeyNHXKTVOEEMDBPA-XHPWGDQZSA-N
XLogP4.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl)pentanoate
CID 71680538
methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate
CID 170908034
methyl 4-[(3S,5R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428730
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
methyl (4S)-4-[(3R,5S,8R,9R,10S,12S,13S,14R,17S)-3,12-dihydroxy-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 125036885
methyl (4S)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3-hydroxy-12-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 133145226
methyl (4R)-4-[(2S,5R,7R,11R,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoate
CID 140901429
methyl (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-amino-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 66966124
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
tert-butyl (4R)-4-[(9S)-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 126641144

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate (CID 71579856) is methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)N[C@]12C.
What is the InChIKey of methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate?
The InChIKey is NHXKTVOEEMDBPA-XHPWGDQZSA-N. The full InChI is InChI=1S/C25H41NO4/c1-15(5-10-23(29)30-4)19-8-9-20-18-7-6-16-13-17(27)11-12-24(16,2)21(18)14-22(28)26-25(19,20)3/h15-21,27H,5-14H2,1-4H3,(H,26,28)/t15-,16-,17+,18+,19-,20+,21+,24+,25-/m1/s1.
What are the key properties of methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate?
methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate has a molecular weight of 419.61 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate is sourced from PubChem (CID 71579856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).