(1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one

C48H52N4O7 — CID 162830811

About (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one

(1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one (PubChem CID 162830811) has the molecular formula C48H52N4O7 and a molecular weight of 796.96 g/mol. Its IUPAC name is (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one.

Molecular Properties

• Compound Name: (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one
• PubChem CID: 162830811
• Molecular Formula: C48H52N4O7
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.38
• IUPAC Name: (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one
• SMILES: C[C@@H]1C=C[C@@H]([C@@H](O)CC(=O)CCc2cc3c(cc2O)OC#CC2(CCCC2)[C@H]2C#C[C@H](O)c4ccc5c6c4[C@@H](CC[C@H]6CN[C@@H]5N)c4c[nH]c5cn(cc45)[C@H]2O3)[C@H](O)C1
• InChI: InChI=1S/C48H52N4O7/c1-26-4-8-31(40(56)18-26)41(57)20-29(53)7-5-27-19-43-42(21-39(27)55)58-17-16-48(14-2-3-15-48)36-12-13-38(54)32-10-11-33-44-28(22-51-46(33)49)6-9-30(45(32)44)34-23-50-37-25-52(24-35(34)37)47(36)59-43/h4,8,10-11,19,21,23-26,28,30-31,36,38,40-41,46-47,50-51,54-57H,2-3,5-7,9,14-15,18,20,22,49H2,1H3/t26-,28+,30+,31-,36+,38+,40-,41+,46+,47+/m1/s1
• InChIKey: AUTUMXHEEPBROI-WNJCVXFMSA-N
• XLogP: 6.23
• TPSA: 175.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one?

The IUPAC name of (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one (CID 162830811) is (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one.

What is the SMILES notation for (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one?

The canonical SMILES for (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one is C[C@@H]1C=C[C@@H]([C@@H](O)CC(=O)CCc2cc3c(cc2O)OC#CC2(CCCC2)[C@H]2C#C[C@H](O)c4ccc5c6c4[C@@H](CC[C@H]6CN[C@@H]5N)c4c[nH]c5cn(cc45)[C@H]2O3)[C@H](O)C1.

What is the InChIKey of (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one?

The InChIKey is AUTUMXHEEPBROI-WNJCVXFMSA-N. The full InChI is InChI=1S/C48H52N4O7/c1-26-4-8-31(40(56)18-26)41(57)20-29(53)7-5-27-19-43-42(21-39(27)55)58-17-16-48(14-2-3-15-48)36-12-13-38(54)32-10-11-33-44-28(22-51-46(33)49)6-9-30(45(32)44)34-23-50-37-25-52(24-35(34)37)47(36)59-43/h4,8,10-11,19,21,23-26,28,30-31,36,38,40-41,46-47,50-51,54-57H,2-3,5-7,9,14-15,18,20,22,49H2,1H3/t26-,28+,30+,31-,36+,38+,40-,41+,46+,47+/m1/s1.

What are the key properties of (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one?

(1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one has a molecular weight of 796.96 g/mol, XLogP of 6.23, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-14,24-dihydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4S,6R)-6-hydroxy-4-methylcyclohex-2-en-1-yl]pentan-3-one is sourced from PubChem (CID 162830811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).