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

C31H37NO7 — CID 42610648

IUPAC2-[[(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
SMILESCC(=O)OCCO[C@H]1C[C@H]2Cc3c([nH]c4ccccc34)[C@]2(C)[C@@]2(C)CCC34O[C@@H](C(=O)C=C3[C@]12O)C(C)(C)O4
InChIInChI=1S/C31H37NO7/c1-17(33)36-12-13-37-24-15-18-14-20-19-8-6-7-9-21(19)32-25(20)29(18,5)28(4)10-11-30-23(31(24,28)35)16-22(34)26(38-30)27(2,3)39-30/h6-9,16,18,24,26,32,35H,10-15H2,1-5H3/t18-,24+,26+,28-,29-,30?,31+/m1/s1
InChIKeyXUGQNHCUPMUTCK-UUQWGECOSA-N
MW535.64 g/mol
LogP3.88
Rot. Bonds4

About 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

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 (PubChem CID 42610648) has the molecular formula C31H37NO7 and a molecular weight of 535.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID42610648
Molecular FormulaC31H37NO7
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Name2-[[(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
SMILESCC(=O)OCCO[C@H]1C[C@H]2Cc3c([nH]c4ccccc34)[C@]2(C)[C@@]2(C)CCC34O[C@@H](C(=O)C=C3[C@]12O)C(C)(C)O4
InChIInChI=1S/C31H37NO7/c1-17(33)36-12-13-37-24-15-18-14-20-19-8-6-7-9-21(19)32-25(20)29(18,5)28(4)10-11-30-23(31(24,28)35)16-22(34)26(38-30)27(2,3)39-30/h6-9,16,18,24,26,32,35H,10-15H2,1-5H3/t18-,24+,26+,28-,29-,30?,31+/m1/s1
InChIKeyXUGQNHCUPMUTCK-UUQWGECOSA-N
XLogP3.88
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
(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
[(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
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
(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
[(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
[(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
2-[[(5S,16R,18S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-22-propylimino-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]-N-propylacetamide
CID 71019053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCCO[C@H]1C[C@H]2Cc3c([nH]c4ccccc34)[C@]2(C)[C@@]2(C)CCC34O[C@@H](C(=O)C=C3[C@]12O)C(C)(C)O4.
What is the InChIKey of 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?
The InChIKey is XUGQNHCUPMUTCK-UUQWGECOSA-N. The full InChI is InChI=1S/C31H37NO7/c1-17(33)36-12-13-37-24-15-18-14-20-19-8-6-7-9-21(19)32-25(20)29(18,5)28(4)10-11-30-23(31(24,28)35)16-22(34)26(38-30)27(2,3)39-30/h6-9,16,18,24,26,32,35H,10-15H2,1-5H3/t18-,24+,26+,28-,29-,30?,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 535.64 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42610648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).