[(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

C43H57N3O2 — CID 163129799

About [(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

[(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 (PubChem CID 163129799) has the molecular formula C43H57N3O2 and a molecular weight of 647.95 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 163129799
• Molecular Formula: C43H57N3O2
• Molecular Weight: 647.95 g/mol
• Exact Mass: 647.45
• IUPAC Name: [(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
• SMILES: CC(C)C[C@H]1CC[C@@]2(C1)C[C@@H]1[C@@H]3c4c(ccc5cccc(c45)[C@H]1C1=CNC(N)C=C1)[C@@H]1[C@@H]4CC[C@@H](CO)[C@]5(N)C[C@]1(OC(C)(C)[C@H]45)[C@@H]3C2
• InChI: InChI=1S/C43H57N3O2/c1-23(2)16-24-14-15-41(17-24)18-31-34(26-9-13-33(44)46-20-26)28-7-5-6-25-8-11-29-37(35(25)28)36(31)32(19-41)43-22-42(45)27(21-47)10-12-30(38(29)43)39(42)40(3,4)48-43/h5-9,11,13,20,23-24,27,30-34,36,38-39,46-47H,10,12,14-19,21-22,44-45H2,1-4H3/t24-,27+,30+,31+,32-,33?,34-,36+,38-,39+,41-,42-,43+/m1/s1
• InChIKey: FRUMCJDLIUNNJV-KRPOOKMBSA-N
• XLogP: 7.59
• TPSA: 93.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.95
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(C)C[C@H]1CC[C@@]2(C1)C[C@@H]1[C@@H]3c4c(ccc5cccc(c45)[C@H]1C1=CNC(N)C=C1)[C@@H]1[C@@H]4CC[C@@H](CO)[C@]5(N)C[C@]1(OC(C)(C)[C@H]45)[C@@H]3C2.

What is the InChIKey of [(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?

The InChIKey is FRUMCJDLIUNNJV-KRPOOKMBSA-N. The full InChI is InChI=1S/C43H57N3O2/c1-23(2)16-24-14-15-41(17-24)18-31-34(26-9-13-33(44)46-20-26)28-7-5-6-25-8-11-29-37(35(25)28)36(31)32(19-41)43-22-42(45)27(21-47)10-12-30(38(29)43)39(42)40(3,4)48-43/h5-9,11,13,20,23-24,27,30-34,36,38-39,46-47H,10,12,14-19,21-22,44-45H2,1-4H3/t24-,27+,30+,31+,32-,33?,34-,36+,38-,39+,41-,42-,43+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 647.95 g/mol, XLogP of 7.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 163129799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).