[(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

C43H69N3O2 — CID 163154467

IUPAC[(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
SMILESC[C@@]1(C2CCCC2)O[C@@]23C[C@@]4(N)[C@@H](CO)CC[C@H]([C@@H]2C2CCC5CCCC6C5C2[C@@H]2[C@@H](CC5(CCCC5)C[C@H]23)[C@@H]6C2CCC(N)NC2)[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/t24?,25?,27-,28?,29?,30-,31+,32-,33?,34-,35?,36-,37?,38+,39-,40+,42-,43-/m1/s1
InChIKeyQPMKHCTUNQLLMX-PUNBIQPUSA-N
MW660.04 g/mol
LogP7.25
Rot. Bonds3

About [(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

[(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 (PubChem CID 163154467) has the molecular formula C43H69N3O2 and a molecular weight of 660.04 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163154467
Molecular FormulaC43H69N3O2
Molecular Weight660.04 g/mol
Exact Mass659.54
IUPAC Name[(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
SMILESC[C@@]1(C2CCCC2)O[C@@]23C[C@@]4(N)[C@@H](CO)CC[C@H]([C@@H]2C2CCC5CCCC6C5C2[C@@H]2[C@@H](CC5(CCCC5)C[C@H]23)[C@@H]6C2CCC(N)NC2)[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/t24?,25?,27-,28?,29?,30-,31+,32-,33?,34-,35?,36-,37?,38+,39-,40+,42-,43-/m1/s1
InChIKeyQPMKHCTUNQLLMX-PUNBIQPUSA-N
XLogP7.25
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.04
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(3-amino-1-cyclopentyl-9,9-dimethyl-10-oxatricyclo[5.3.1.03,8]undecan-4-yl)methanol
CID 162839928
[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
2-[(1S,3R,7S,8R,9S)-9-amino-1-[(7S,9S)-7-[(6-aminopiperidin-3-yl)methyl]spiro[4.5]decan-9-yl]-3-methyl-2-oxatricyclo[5.3.1.03,8]undecan-9-yl]ethanol
CID 163151045
[(1S,2S,6S,7R,18R,19S,22S,23R,24R,28R)-23-amino-28-(2-amino-1,2-dihydropyridin-5-yl)-25,25-dimethylspiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosa-8(17),9(14),10,12,15-pentaene-4,1'-cyclopentane]-22-yl]methanol
CID 163182504
2-[5-amino-1-[3-[(6-aminopiperidin-3-yl)methyl]cyclohexyl]-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-5-yl]ethanol
CID 163131295
(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
[(1R,2S)-2-amino-2-methylcyclohexyl]methanol;hydrochloride
CID 17039395
[(1S,2R,3'R,4R,6R,7S,18S,19S,22R,23R,24R,28S)-23-amino-28-(2-amino-1,2-dihydropyridin-5-yl)-25,25-dimethyl-3'-(2-methylpropyl)spiro[26-oxaoctacyclo[21.3.1.16,10.01,18.02,7.08,17.09,14.019,24]octacosa-8(17),9(14),10,12,15-pentaene-4,1'-cyclopentane]-22-yl]methanol
CID 163129799
[(1S,2R)-2-amino-2-methylcyclobutyl]methanol
CID 55284494
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@]1(C2CCCC2)O[C@@]23C[C@@]4(N)[C@@H](CO)CC[C@H]([C@@H]2C2CCC5CCCC6C5C2[C@@H]2[C@@H](CC5(CCCC5)C[C@H]23)[C@@H]6C2CCC(N)NC2)[C@@H]41.
What is the InChIKey of [(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?
The InChIKey is QPMKHCTUNQLLMX-PUNBIQPUSA-N. 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/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)-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?
[(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 has a molecular weight of 660.04 g/mol, XLogP of 7.25, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163154467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).