(1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one

C36H43NO5 — CID 135044530

IUPAC(1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one
SMILESCC1O[C@@]23CC[C@@]4(C)[C@@](O)(CC[C@H]5Cc6c([nH]c7cc8c(cc67)C[C@H]6C8=CC(C)(C)OC6(C)C)[C@@]54C)C2=CC(=O)[C@@H]1O3
InChIInChI=1S/C36H43NO5/c1-18-29-27(38)16-28-35(39)9-8-20-14-23-22-12-19-13-25-24(17-31(2,3)42-32(25,4)5)21(19)15-26(22)37-30(23)34(20,7)33(35,6)10-11-36(28,40-18)41-29/h12,15-18,20,25,29,37,39H,8-11,13-14H2,1-7H3/t18?,20-,25-,29+,33+,34+,35+,36+/m0/s1
InChIKeyALQRWYXRMOHIPT-LHMACPAMSA-N
MW569.74 g/mol
LogP6.08
Rot. Bonds

About (1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one

(1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one (PubChem CID 135044530) has the molecular formula C36H43NO5 and a molecular weight of 569.74 g/mol. Its IUPAC name is (1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one.

Molecular Properties

Compound Name(1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one
PubChem CID135044530
Molecular FormulaC36H43NO5
Molecular Weight569.74 g/mol
Exact Mass569.31
IUPAC Name(1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one
SMILESCC1O[C@@]23CC[C@@]4(C)[C@@](O)(CC[C@H]5Cc6c([nH]c7cc8c(cc67)C[C@H]6C8=CC(C)(C)OC6(C)C)[C@@]54C)C2=CC(=O)[C@@H]1O3
InChIInChI=1S/C36H43NO5/c1-18-29-27(38)16-28-35(39)9-8-20-14-23-22-12-19-13-25-24(17-31(2,3)42-32(25,4)5)21(19)15-26(22)37-30(23)34(20,7)33(35,6)10-11-36(28,40-18)41-29/h12,15-18,20,25,29,37,39H,8-11,13-14H2,1-7H3/t18?,20-,25-,29+,33+,34+,35+,36+/m0/s1
InChIKeyALQRWYXRMOHIPT-LHMACPAMSA-N
XLogP6.08
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.74
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one with MolForge

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Related Compounds

(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,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
[(1R,4S,5S,16S,19R,23S,24R)-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8,10,12,20-pentaen-24-yl] acetate
CID 125416569
[(1R,4S,5R,16S,19R,23S,24R)-10-chloro-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8(13),9,11,20-pentaen-24-yl] acetate
CID 125416517
[(1R,4R,5S,16S,19S,23R,24R)-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8,10,12,20-pentaen-24-yl] 2-hydroxy-2-methylpropanoate
CID 170989928
[(1R,4S,5S,16S,19R,23S,24R)-19-hydroxy-4,5,24-trimethyl-22-oxo-26,27-dioxa-7-azaheptacyclo[21.3.1.01,20.04,19.05,16.06,14.08,13]heptacosa-6(14),8,10,12,20-pentaen-24-yl] 2-hydroxy-2-methylpropanoate
CID 125416357
(2E,4E)-5-[(10R,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid
CID 101353017
(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
(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,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
(3R)-8-(2-hydroxypropan-2-yl)-2,2,3,24,24,26,26-heptamethyl-7,11,25-trioxa-32-azaoctacyclo[16.14.0.03,13.06,12.010,12.019,31.021,29.023,28]dotriaconta-1(18),19(31),20,27,29-pentaene-9,13-diol
CID 166781560

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one?
The IUPAC name of (1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one (CID 135044530) is (1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one.
What is the SMILES notation for (1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one?
The canonical SMILES for (1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one is CC1O[C@@]23CC[C@@]4(C)[C@@](O)(CC[C@H]5Cc6c([nH]c7cc8c(cc67)C[C@H]6C8=CC(C)(C)OC6(C)C)[C@@]54C)C2=CC(=O)[C@@H]1O3.
What is the InChIKey of (1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one?
The InChIKey is ALQRWYXRMOHIPT-LHMACPAMSA-N. The full InChI is InChI=1S/C36H43NO5/c1-18-29-27(38)16-28-35(39)9-8-20-14-23-22-12-19-13-25-24(17-31(2,3)42-32(25,4)5)21(19)15-26(22)37-30(23)34(20,7)33(35,6)10-11-36(28,40-18)41-29/h12,15-18,20,25,29,37,39H,8-11,13-14H2,1-7H3/t18?,20-,25-,29+,33+,34+,35+,36+/m0/s1.
What are the key properties of (1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one?
(1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one has a molecular weight of 569.74 g/mol, XLogP of 6.08, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31-heptamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one is sourced from PubChem (CID 135044530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).