(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

C27H31NO5 — CID 71018929

IUPAC(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
SMILESCC1(C)O[C@@]23CCC4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](O)[C@@]4(O)C2=CC(=O)C1O3
InChIInChI=1S/C27H31NO5/c1-23(2)22-18(29)13-19-26(32-22,33-23)10-9-24(3)25(4)14(12-20(30)27(19,24)31)11-16-15-7-5-6-8-17(15)28-21(16)25/h5-8,13-14,20,22,28,30-31H,9-12H2,1-4H3/t14-,20+,22?,24?,25-,26+,27+/m1/s1
InChIKeyJNHPMJVSUJKCKH-KLNVRAQESA-N
MW449.55 g/mol
LogP3.29
Rot. Bonds

About (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

(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 (PubChem CID 71018929) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71018929
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(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
SMILESCC1(C)O[C@@]23CCC4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](O)[C@@]4(O)C2=CC(=O)C1O3
InChIInChI=1S/C27H31NO5/c1-23(2)22-18(29)13-19-26(32-22,33-23)10-9-24(3)25(4)14(12-20(30)27(19,24)31)11-16-15-7-5-6-8-17(15)28-21(16)25/h5-8,13-14,20,22,28,30-31H,9-12H2,1-4H3/t14-,20+,22?,24?,25-,26+,27+/m1/s1
InChIKeyJNHPMJVSUJKCKH-KLNVRAQESA-N
XLogP3.29
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(4R,5S,16R,18S,19S,23R)-18,19-dihydroxy-4,5,24,24-tetramethyl-11-phenyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
CID 143789790
(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
[(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)-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
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,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)-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
[(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
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@]23CCC4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5C[C@H](O)[C@@]4(O)C2=CC(=O)C1O3.
What is the InChIKey of (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?
The InChIKey is JNHPMJVSUJKCKH-KLNVRAQESA-N. The full InChI is InChI=1S/C27H31NO5/c1-23(2)22-18(29)13-19-26(32-22,33-23)10-9-24(3)25(4)14(12-20(30)27(19,24)31)11-16-15-7-5-6-8-17(15)28-21(16)25/h5-8,13-14,20,22,28,30-31H,9-12H2,1-4H3/t14-,20+,22?,24?,25-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 449.55 g/mol, XLogP of 3.29, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71018929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).