(15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one

C31H37N3O6 — CID 162823382

IUPAC(15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
SMILESCOc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H](C[C@H]1CCN=C(N)N1)C3)CC[C@@H](O)CC(=O)CC2
InChIInChI=1S/C31H37N3O6/c1-39-29-25-4-2-3-21-15-20(6-9-24(36)16-23(35)8-5-19(25)7-10-27(29)37)26-14-18(17-40-30(26)28(21)38)13-22-11-12-33-31(32)34-22/h7,10,15,18,22,24,36-38H,3,5-6,8-9,11-14,16-17H2,1H3,(H3,32,33,34)/t18-,22-,24-/m1/s1
InChIKeyZQKWJZYMCQNCJJ-IHLLOCCUSA-N
MW547.65 g/mol
LogP2.52
Rot. Bonds3

About (15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one

(15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one (PubChem CID 162823382) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is (15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one.

Molecular Properties

Compound Name(15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
PubChem CID162823382
Molecular FormulaC31H37N3O6
Molecular Weight547.65 g/mol
Exact Mass547.27
IUPAC Name(15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one
SMILESCOc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H](C[C@H]1CCN=C(N)N1)C3)CC[C@@H](O)CC(=O)CC2
InChIInChI=1S/C31H37N3O6/c1-39-29-25-4-2-3-21-15-20(6-9-24(36)16-23(35)8-5-19(25)7-10-27(29)37)26-14-18(17-40-30(26)28(21)38)13-22-11-12-33-31(32)34-22/h7,10,15,18,22,24,36-38H,3,5-6,8-9,11-14,16-17H2,1H3,(H3,32,33,34)/t18-,22-,24-/m1/s1
InChIKeyZQKWJZYMCQNCJJ-IHLLOCCUSA-N
XLogP2.52
TPSA146.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one?
The IUPAC name of (15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one (CID 162823382) is (15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one.
What is the SMILES notation for (15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one?
The canonical SMILES for (15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one is COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)OC[C@H](C[C@H]1CCN=C(N)N1)C3)CC[C@@H](O)CC(=O)CC2.
What is the InChIKey of (15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one?
The InChIKey is ZQKWJZYMCQNCJJ-IHLLOCCUSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-39-29-25-4-2-3-21-15-20(6-9-24(36)16-23(35)8-5-19(25)7-10-27(29)37)26-14-18(17-40-30(26)28(21)38)13-22-11-12-33-31(32)34-22/h7,10,15,18,22,24,36-38H,3,5-6,8-9,11-14,16-17H2,1H3,(H3,32,33,34)/t18-,22-,24-/m1/s1.
What are the key properties of (15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one?
(15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one has a molecular weight of 547.65 g/mol, XLogP of 2.52, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,21S)-21-[[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]methyl]-7,15,25-trihydroxy-6-methoxy-23-oxatetracyclo[16.7.1.05,10.019,24]hexacosa-1(25),5(10),6,8,18(26),19(24)-hexaen-3-yn-13-one is sourced from PubChem (CID 162823382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).