(5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol

C29H36BrNO5 — CID 143789732

IUPAC(5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol
SMILESCC1(C)OC23CCC4(C)C(CCC5Cc6c([nH]c7ccc(Br)cc67)[C@@]54C)C2=CC(=O)C1O3.OCCO
InChIInChI=1S/C27H30BrNO3.C2H6O2/c1-24(2)23-21(30)13-19-18-7-5-14-11-17-16-12-15(28)6-8-20(16)29-22(17)26(14,4)25(18,3)9-10-27(19,31-23)32-24;3-1-2-4/h6,8,12-14,18,23,29H,5,7,9-11H2,1-4H3;3-4H,1-2H2/t14?,18?,23?,25?,26-,27?;/m1./s1
InChIKeySJWNQJRGYZPPKV-UXSRFNQQSA-N
MW558.51 g/mol
LogP4.94
Rot. Bonds1

About (5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol

(5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol (PubChem CID 143789732) has the molecular formula C29H36BrNO5 and a molecular weight of 558.51 g/mol. Its IUPAC name is (5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol.

Molecular Properties

Compound Name(5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol
PubChem CID143789732
Molecular FormulaC29H36BrNO5
Molecular Weight558.51 g/mol
Exact Mass557.18
IUPAC Name(5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol
SMILESCC1(C)OC23CCC4(C)C(CCC5Cc6c([nH]c7ccc(Br)cc67)[C@@]54C)C2=CC(=O)C1O3.OCCO
InChIInChI=1S/C27H30BrNO3.C2H6O2/c1-24(2)23-21(30)13-19-18-7-5-14-11-17-16-12-15(28)6-8-20(16)29-22(17)26(14,4)25(18,3)9-10-27(19,31-23)32-24;3-1-2-4/h6,8,12-14,18,23,29H,5,7,9-11H2,1-4H3;3-4H,1-2H2/t14?,18?,23?,25?,26-,27?;/m1./s1
InChIKeySJWNQJRGYZPPKV-UXSRFNQQSA-N
XLogP4.94
TPSA91.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol with MolForge

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Related Compounds

(5S)-11-bromo-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(13),9,11,20-pentaen-22-one
CID 143789733
(1S,4S,5S,16S,23R)-11-amino-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(13),9,11,20-pentaen-22-one
CID 89193067
(2S)-2-(dimethylamino)-4-methyl-N-oxopentanamide;(1S,4S,5S,16S,23R)-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 142843426
(1S,5S,18S)-18-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 143789778
(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
[(5S,18S)-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] 1,3-dihydroisoindole-2-carboxylate
CID 143789804
(1S,4R,5S,16S,19S,23S)-19-hydroxy-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-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 134715124
(1S,4R,5S,16S,19S,23R)-19-hydroxy-11-(3-hydroxy-3-methylbut-1-enyl)-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(13),9,11,20-pentaen-22-one
CID 162968212
(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
(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
ethane;[(5S,18S)-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] (3E)-3-ethenyl-2-phenylhexa-3,5-dienoate
CID 143789680
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

Frequently Asked Questions

What is the IUPAC name of (5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol?
The IUPAC name of (5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol (CID 143789732) is (5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol.
What is the SMILES notation for (5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol?
The canonical SMILES for (5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol is CC1(C)OC23CCC4(C)C(CCC5Cc6c([nH]c7ccc(Br)cc67)[C@@]54C)C2=CC(=O)C1O3.OCCO.
What is the InChIKey of (5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol?
The InChIKey is SJWNQJRGYZPPKV-UXSRFNQQSA-N. The full InChI is InChI=1S/C27H30BrNO3.C2H6O2/c1-24(2)23-21(30)13-19-18-7-5-14-11-17-16-12-15(28)6-8-20(16)29-22(17)26(14,4)25(18,3)9-10-27(19,31-23)32-24;3-1-2-4/h6,8,12-14,18,23,29H,5,7,9-11H2,1-4H3;3-4H,1-2H2/t14?,18?,23?,25?,26-,27?;/m1./s1.
What are the key properties of (5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol?
(5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol has a molecular weight of 558.51 g/mol, XLogP of 4.94, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-11-bromo-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(13),9,11,20-pentaen-22-one;ethane-1,2-diol is sourced from PubChem (CID 143789732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).