[(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium

C43H71N3O2+2 — CID 163154466

IUPAC[(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium
SMILESC[C@@]1(C2CCCC2)O[C@@]23C[C@@]4([NH3+])[C@@H](CO)CC[C@H]([C@@H]2C2CCC5CCCC6C5C2[C@@H]2[C@@H](CC5(CCCC5)C[C@H]23)[C@@H]6C2CCC(N)[NH2+]C2)[C@@H]41
InChIInChI=1S/C43H69N3O2/c1-40(26-8-2-3-9-26)39-30-15-13-27(22-47)42(39,45)23-43(48-40)32-20-41(17-4-5-18-41)19-31-34(25-12-16-33(44)46-21-25)28-10-6-7-24-11-14-29(38(30)43)37(35(24)28)36(31)32/h24-39,46-47H,2-23,44-45H2,1H3/p+2/t24?,25?,27-,28?,29?,30-,31+,32-,33?,34-,35?,36-,37?,38+,39-,40+,42-,43-/m1/s1
InChIKeyQPMKHCTUNQLLMX-PUNBIQPUSA-P
MW662.06 g/mol
LogP5.50
Rot. Bonds3

About [(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium

[(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium (PubChem CID 163154466) has the molecular formula C43H71N3O2+2 and a molecular weight of 662.06 g/mol. Its IUPAC name is [(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium.

Molecular Properties

Compound Name[(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium
PubChem CID163154466
Molecular FormulaC43H71N3O2+2
Molecular Weight662.06 g/mol
Exact Mass661.55
IUPAC Name[(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium
SMILESC[C@@]1(C2CCCC2)O[C@@]23C[C@@]4([NH3+])[C@@H](CO)CC[C@H]([C@@H]2C2CCC5CCCC6C5C2[C@@H]2[C@@H](CC5(CCCC5)C[C@H]23)[C@@H]6C2CCC(N)[NH2+]C2)[C@@H]41
InChIInChI=1S/C43H69N3O2/c1-40(26-8-2-3-9-26)39-30-15-13-27(22-47)42(39,45)23-43(48-40)32-20-41(17-4-5-18-41)19-31-34(25-12-16-33(44)46-21-25)28-10-6-7-24-11-14-29(38(30)43)37(35(24)28)36(31)32/h24-39,46-47H,2-23,44-45H2,1H3/p+2/t24?,25?,27-,28?,29?,30-,31+,32-,33?,34-,35?,36-,37?,38+,39-,40+,42-,43-/m1/s1
InChIKeyQPMKHCTUNQLLMX-PUNBIQPUSA-P
XLogP5.50
TPSA99.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.06
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium with MolForge

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Related Compounds

[(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-23-amino-28-(6-aminopiperidin-3-yl)-25-cyclopentyl-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-22-yl]methanol
CID 163154467
[(1S,3S,4S,5R)-1-[(7S,9S)-7-[(6-aminopiperidin-1-ium-3-yl)methyl]spiro[4.5]decan-9-yl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium
CID 163175643
(1R,2R,6R,17S,18R,19R,22S,23R,24R)-18-amino-24-cyclopentyl-19-(hydroxymethyl)-24-methylspiro[25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yne-4,1'-cyclopentane]-11-ol
CID 162833164
(3-amino-1-cyclopentyl-9,9-dimethyl-10-oxatricyclo[5.3.1.03,8]undecan-4-yl)methanol
CID 162839928
[(1S,3R,7S,8R,9S)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]azanium
CID 163172098
[3-amino-1-[7-[(2-amino-1,2-dihydropyridin-5-yl)methyl]spiro[4.5]decan-9-yl]-9,9-dimethyl-10-oxatricyclo[5.3.1.03,8]undecan-4-yl]methanol
CID 163169222
[(1R,2S)-2-amino-2-methylcyclohexyl]methanol;hydrochloride
CID 17039395
(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(hydroxymethyl)-2-(methoxymethyl)-6a-methyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
CID 165371840
(5S,8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 66995398
2-[[(13R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]methyl]oxirane
CID 171642470
[(1S,4S,5R)-1-[(1R,3S)-3-[(6-aminopiperidin-1-ium-3-yl)methyl]cyclohexyl]-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-5-yl]azanium
CID 163182725
2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl-dimethyl-(15-tetracyclo[10.2.1.05,14.08,13]pentadecanyl)silane;carbanide;dichlorozirconium(2+)
CID 162297824

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium?
The IUPAC name of [(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium (CID 163154466) is [(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium.
What is the SMILES notation for [(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium?
The canonical SMILES for [(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium is C[C@@]1(C2CCCC2)O[C@@]23C[C@@]4([NH3+])[C@@H](CO)CC[C@H]([C@@H]2C2CCC5CCCC6C5C2[C@@H]2[C@@H](CC5(CCCC5)C[C@H]23)[C@@H]6C2CCC(N)[NH2+]C2)[C@@H]41.
What is the InChIKey of [(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium?
The InChIKey is QPMKHCTUNQLLMX-PUNBIQPUSA-P. The full InChI is InChI=1S/C43H69N3O2/c1-40(26-8-2-3-9-26)39-30-15-13-27(22-47)42(39,45)23-43(48-40)32-20-41(17-4-5-18-41)19-31-34(25-12-16-33(44)46-21-25)28-10-6-7-24-11-14-29(38(30)43)37(35(24)28)36(31)32/h24-39,46-47H,2-23,44-45H2,1H3/p+2/t24?,25?,27-,28?,29?,30-,31+,32-,33?,34-,35?,36-,37?,38+,39-,40+,42-,43-/m1/s1.
What are the key properties of [(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium?
[(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium has a molecular weight of 662.06 g/mol, XLogP of 5.50, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,7S,18S,19R,22S,23R,24S,25S,28R)-28-(6-aminopiperidin-1-ium-3-yl)-25-cyclopentyl-22-(hydroxymethyl)-25-methylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosane-4,1'-cyclopentane]-23-yl]azanium is sourced from PubChem (CID 163154466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).