[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate

C32H33N3O6 — CID 143789734

IUPAC[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate
SMILESCC1(C)O[C@@]23CCC4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OC(=O)c5cncnc5)[C@@]4(O)C2=CC(=O)C1O3
InChIInChI=1S/C32H33N3O6/c1-28(2)26-22(36)13-23-31(40-26,41-28)10-9-29(3)30(4)18(11-20-19-7-5-6-8-21(19)35-25(20)30)12-24(32(23,29)38)39-27(37)17-14-33-16-34-15-17/h5-8,13-16,18,24,26,35,38H,9-12H2,1-4H3/t18-,24+,26?,29?,30-,31+,32+/m1/s1
InChIKeyPDTUCFOGINMFGV-XNZQSWOXSA-N
MW555.63 g/mol
LogP3.95
Rot. Bonds2

About [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate

[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate (PubChem CID 143789734) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate
PubChem CID143789734
Molecular FormulaC32H33N3O6
Molecular Weight555.63 g/mol
Exact Mass555.24
IUPAC Name[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate
SMILESCC1(C)O[C@@]23CCC4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OC(=O)c5cncnc5)[C@@]4(O)C2=CC(=O)C1O3
InChIInChI=1S/C32H33N3O6/c1-28(2)26-22(36)13-23-31(40-26,41-28)10-9-29(3)30(4)18(11-20-19-7-5-6-8-21(19)35-25(20)30)12-24(32(23,29)38)39-27(37)17-14-33-16-34-15-17/h5-8,13-16,18,24,26,35,38H,9-12H2,1-4H3/t18-,24+,26?,29?,30-,31+,32+/m1/s1
InChIKeyPDTUCFOGINMFGV-XNZQSWOXSA-N
XLogP3.95
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate with MolForge

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Related Compounds

[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] cyclopentanecarboxylate
CID 143789776
[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] (2S)-2-(dimethylamino)-3-methylbutanoate
CID 10460796
(1S,5S,16R,18S,19S)-18,19-dihydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 71018929
2-[[(4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]ethyl acetate
CID 42610648
[(1S,4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
CID 71018951
(1S,4R,5S,16R,18S,19S,23R)-18-[2-(1,3-dioxolan-2-yl)ethoxy]-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 71019060
(4R,5S,18S,19S)-18-[2-(1,3-dioxolan-2-yl)ethoxy]-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 143789699
(1S,4R,5S,16R,18S,19S,23R)-18-(2-amino-2-sulfanylethoxy)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 143789829
(2,5-dioxopyrrolidin-1-yl) 2-[[(4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]acetate
CID 42610243
(4R,5S,16R,18S,19S,23R)-18-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 42610431
3-[[(4R,5S,16R,18S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl]oxy]propyl phenyl hydrogen phosphate
CID 42610931
(1R,4S,5R,16R,19R,23S)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
CID 163190134

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate?
The IUPAC name of [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate (CID 143789734) is [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate.
What is the SMILES notation for [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate?
The canonical SMILES for [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate is CC1(C)O[C@@]23CCC4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](OC(=O)c5cncnc5)[C@@]4(O)C2=CC(=O)C1O3.
What is the InChIKey of [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate?
The InChIKey is PDTUCFOGINMFGV-XNZQSWOXSA-N. The full InChI is InChI=1S/C32H33N3O6/c1-28(2)26-22(36)13-23-31(40-26,41-28)10-9-29(3)30(4)18(11-20-19-7-5-6-8-21(19)35-25(20)30)12-24(32(23,29)38)39-27(37)17-14-33-16-34-15-17/h5-8,13-16,18,24,26,35,38H,9-12H2,1-4H3/t18-,24+,26?,29?,30-,31+,32+/m1/s1.
What are the key properties of [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate?
[(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate has a molecular weight of 555.63 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,16R,18S,19S)-19-hydroxy-4,5,24,24-tetramethyl-22-oxo-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-18-yl] pyrimidine-5-carboxylate is sourced from PubChem (CID 143789734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).