(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione

C37H47N9O6 — CID 131896346

IUPAC(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
SMILESCOc1cc2ccc1OCCn1cc(nn1)CCN(Cc1cnc(C(C)C)nc1)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C37H47N9O6/c1-24(2)34-39-20-27(21-40-34)22-45-14-12-29-23-46(44-43-29)16-17-52-31-11-10-28(19-32(31)51-4)35(48)41-30(18-26-8-6-5-7-9-26)36(49)42-33(25(3)47)37(50)38-13-15-45/h5-11,19-21,23-25,30,33,47H,12-18,22H2,1-4H3,(H,38,50)(H,41,48)(H,42,49)/t25-,30-,33+/m1/s1
InChIKeyYZRJCRSFQSXMEV-FYXMTGPRSA-N
MW713.84 g/mol
LogP1.66
Rot. Bonds7

About (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione

(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione (PubChem CID 131896346) has the molecular formula C37H47N9O6 and a molecular weight of 713.84 g/mol. Its IUPAC name is (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione.

Molecular Properties

Compound Name(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
PubChem CID131896346
Molecular FormulaC37H47N9O6
Molecular Weight713.84 g/mol
Exact Mass713.36
IUPAC Name(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione
SMILESCOc1cc2ccc1OCCn1cc(nn1)CCN(Cc1cnc(C(C)C)nc1)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O
InChIInChI=1S/C37H47N9O6/c1-24(2)34-39-20-27(21-40-34)22-45-14-12-29-23-46(44-43-29)16-17-52-31-11-10-28(19-32(31)51-4)35(48)41-30(18-26-8-6-5-7-9-26)36(49)42-33(25(3)47)37(50)38-13-15-45/h5-11,19-21,23-25,30,33,47H,12-18,22H2,1-4H3,(H,38,50)(H,41,48)(H,42,49)/t25-,30-,33+/m1/s1
InChIKeyYZRJCRSFQSXMEV-FYXMTGPRSA-N
XLogP1.66
TPSA185.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione?
The IUPAC name of (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione (CID 131896346) is (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione.
What is the SMILES notation for (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione?
The canonical SMILES for (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione is COc1cc2ccc1OCCn1cc(nn1)CCN(Cc1cnc(C(C)C)nc1)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O.
What is the InChIKey of (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione?
The InChIKey is YZRJCRSFQSXMEV-FYXMTGPRSA-N. The full InChI is InChI=1S/C37H47N9O6/c1-24(2)34-39-20-27(21-40-34)22-45-14-12-29-23-46(44-43-29)16-17-52-31-11-10-28(19-32(31)51-4)35(48)41-30(18-26-8-6-5-7-9-26)36(49)42-33(25(3)47)37(50)38-13-15-45/h5-11,19-21,23-25,30,33,47H,12-18,22H2,1-4H3,(H,38,50)(H,41,48)(H,42,49)/t25-,30-,33+/m1/s1.
What are the key properties of (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione?
(16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione has a molecular weight of 713.84 g/mol, XLogP of 1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,19R)-19-benzyl-16-[(1R)-1-hydroxyethyl]-24-methoxy-11-[(2-propan-2-ylpyrimidin-5-yl)methyl]-2-oxa-5,6,7,11,14,17,20-heptazatricyclo[20.2.2.15,8]heptacosa-1(24),6,8(27),22,25-pentaene-15,18,21-trione is sourced from PubChem (CID 131896346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).