methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate

C25H37NO5 — CID 53359929

IUPACmethyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)NCC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C25H37NO5/c1-14(5-8-22(30)31-4)16-6-7-17-23-18(13-20(28)25(16,17)3)24(2)9-10-26-21(29)12-15(24)11-19(23)27/h14-18,23H,5-13H2,1-4H3,(H,26,29)/t14-,15-,16-,17+,18+,23+,24+,25-/m1/s1
InChIKeyQTSOKROIUVVZDS-ABGFBDRTSA-N
MW431.57 g/mol
LogP3.32
Rot. Bonds4

About methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate

methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate (PubChem CID 53359929) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate
PubChem CID53359929
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Namemethyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)NCC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C25H37NO5/c1-14(5-8-22(30)31-4)16-6-7-17-23-18(13-20(28)25(16,17)3)24(2)9-10-26-21(29)12-15(24)11-19(23)27/h14-18,23H,5-13H2,1-4H3,(H,26,29)/t14-,15-,16-,17+,18+,23+,24+,25-/m1/s1
InChIKeyQTSOKROIUVVZDS-ABGFBDRTSA-N
XLogP3.32
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate with MolForge

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Related Compounds

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 (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-ethoxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 101008785
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 94858196
methyl (4S)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573106
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
CID 131888045
CID 131888045
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
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284120
(4R)-4-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11875975
4-[(10R,13S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 58844147
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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate (CID 53359929) is methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)NCC[C@]4(C)[C@H]3CC(=O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate?
The InChIKey is QTSOKROIUVVZDS-ABGFBDRTSA-N. The full InChI is InChI=1S/C25H37NO5/c1-14(5-8-22(30)31-4)16-6-7-17-23-18(13-20(28)25(16,17)3)24(2)9-10-26-21(29)12-15(24)11-19(23)27/h14-18,23H,5-13H2,1-4H3,(H,26,29)/t14-,15-,16-,17+,18+,23+,24+,25-/m1/s1.
What are the key properties of methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate?
methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate has a molecular weight of 431.57 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate is sourced from PubChem (CID 53359929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).