(1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one

C27H28N2O3 — CID 146683211

IUPAC(1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one
SMILESCC1(C)Oc2c(nc3c4c2C(=O)CC[C@]4(C)[C@@]2(C)c4[nH]c5ccccc5c4C[C@@H]2C3)[C@H]1O
InChIInChI=1S/C27H28N2O3/c1-25(2)24(31)21-22(32-25)19-18(30)9-10-26(3)20(19)17(28-21)12-13-11-15-14-7-5-6-8-16(14)29-23(15)27(13,26)4/h5-8,13,24,29,31H,9-12H2,1-4H3/t13-,24-,26+,27-/m1/s1
InChIKeyNDZADURMHLAAAV-KWJMJWPUSA-N
MW428.53 g/mol
LogP4.69
Rot. Bonds

About (1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one

(1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one (PubChem CID 146683211) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one.

Molecular Properties

Compound Name(1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one
PubChem CID146683211
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one
SMILESCC1(C)Oc2c(nc3c4c2C(=O)CC[C@]4(C)[C@@]2(C)c4[nH]c5ccccc5c4C[C@@H]2C3)[C@H]1O
InChIInChI=1S/C27H28N2O3/c1-25(2)24(31)21-22(32-25)19-18(30)9-10-26(3)20(19)17(28-21)12-13-11-15-14-7-5-6-8-16(14)29-23(15)27(13,26)4/h5-8,13,24,29,31H,9-12H2,1-4H3/t13-,24-,26+,27-/m1/s1
InChIKeyNDZADURMHLAAAV-KWJMJWPUSA-N
XLogP4.69
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one with MolForge

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Related Compounds

15-hydroxy-1,2-dimethyl-16-oxa-4-azahexacyclo[13.6.1.02,13.03,11.05,10.018,22]docosa-3(11),5,7,9,18(22)-pentaene-17,19-dione
CID 163183240
(1S,5S,16R,23R)-4,5,24,24-tetramethyl-25,26-dioxa-27-thia-7-azaoctacyclo[21.2.1.118,21.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8,10,12,18,20-hexaen-22-one
CID 71018891
(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),8,10,12,19-pentaen-22-one
CID 14733159
(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
(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,2R,5S,10S,13S)-10-hydroxy-1,2-dimethyl-6-oxa-22-azahexacyclo[11.10.0.02,10.05,9.015,23.016,21]tricosa-8,15(23),16,18,20-pentaen-7-one
CID 146683213
(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
2-[(1R,2'R,12R,15R,16R,20S)-2',15-dihydroxy-1,20-dimethyl-3',17-dioxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,5'-oxolane]-2'-yl]propan-2-yl acetate
CID 163079052
(5S)-5,24,24-trimethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,18,20-hexaen-22-one
CID 143789659
(6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 71604834
2-(1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-7-yl)propan-2-ol
CID 14166138
(1S,16S,20S)-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
CID 11960775

Frequently Asked Questions

What is the IUPAC name of (1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one?
The IUPAC name of (1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one (CID 146683211) is (1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one.
What is the SMILES notation for (1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one?
The canonical SMILES for (1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one is CC1(C)Oc2c(nc3c4c2C(=O)CC[C@]4(C)[C@@]2(C)c4[nH]c5ccccc5c4C[C@@H]2C3)[C@H]1O.
What is the InChIKey of (1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one?
The InChIKey is NDZADURMHLAAAV-KWJMJWPUSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-25(2)24(31)21-22(32-25)19-18(30)9-10-26(3)20(19)17(28-21)12-13-11-15-14-7-5-6-8-16(14)29-23(15)27(13,26)4/h5-8,13,24,29,31H,9-12H2,1-4H3/t13-,24-,26+,27-/m1/s1.
What are the key properties of (1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one?
(1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one has a molecular weight of 428.53 g/mol, XLogP of 4.69, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,13R,18R)-18-hydroxy-1,2,19,19-tetramethyl-20-oxa-4,16-diazaheptacyclo[13.10.1.02,13.03,11.05,10.017,21.022,26]hexacosa-3(11),5,7,9,15(26),16,21-heptaen-23-one is sourced from PubChem (CID 146683211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).