[(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

C39H49N3O2 — CID 163182504

About [(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

[(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 (PubChem CID 163182504) has the molecular formula C39H49N3O2 and a molecular weight of 591.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 163182504
• Molecular Formula: C39H49N3O2
• Molecular Weight: 591.84 g/mol
• Exact Mass: 591.38
• IUPAC Name: [(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
• SMILES: CC1(C)O[C@]23C[C@@]4(N)[C@@H](CO)CC[C@H]([C@@H]14)[C@@H]2c1ccc2cccc4c2c1[C@@H]1[C@H](CC2(CCCC2)C[C@@H]13)[C@H]4C1=CNC(N)C=C1
• InChI: InChI=1S/C39H49N3O2/c1-36(2)35-26-12-10-23(19-43)38(35,41)20-39(44-36)28-17-37(14-3-4-15-37)16-27-30(22-9-13-29(40)42-18-22)24-7-5-6-21-8-11-25(34(26)39)33(31(21)24)32(27)28/h5-9,11,13,18,23,26-30,32,34-35,42-43H,3-4,10,12,14-17,19-20,40-41H2,1-2H3/t23-,26+,27-,28+,29?,30+,32-,34+,35+,38-,39+/m1/s1
• InChIKey: ZQXHYQBWKKEMGH-RQXUKCKASA-N
• XLogP: 6.32
• TPSA: 93.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.84
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC1(C)O[C@]23C[C@@]4(N)[C@@H](CO)CC[C@H]([C@@H]14)[C@@H]2c1ccc2cccc4c2c1[C@@H]1[C@H](CC2(CCCC2)C[C@@H]13)[C@H]4C1=CNC(N)C=C1.

What is the InChIKey of [(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?

The InChIKey is ZQXHYQBWKKEMGH-RQXUKCKASA-N. The full InChI is InChI=1S/C39H49N3O2/c1-36(2)35-26-12-10-23(19-43)38(35,41)20-39(44-36)28-17-37(14-3-4-15-37)16-27-30(22-9-13-29(40)42-18-22)24-7-5-6-21-8-11-25(34(26)39)33(31(21)24)32(27)28/h5-9,11,13,18,23,26-30,32,34-35,42-43H,3-4,10,12,14-17,19-20,40-41H2,1-2H3/t23-,26+,27-,28+,29?,30+,32-,34+,35+,38-,39+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 591.84 g/mol, XLogP of 6.32, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 163182504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).