[(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

C31H37NO7 — CID 125416357

IUPAC[(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
SMILESCC(C)(O)C(=O)O[C@]1(C)CO[C@@]23CC[C@@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5CC[C@]4(O)C2=CC(=O)[C@H]1O3
InChIInChI=1S/C31H37NO7/c1-26(2,35)25(34)39-27(3)16-37-31-13-12-28(4)29(5)17(14-19-18-8-6-7-9-20(18)32-23(19)29)10-11-30(28,36)22(31)15-21(33)24(27)38-31/h6-9,15,17,24,32,35-36H,10-14,16H2,1-5H3/t17-,24+,27+,28-,29+,30-,31+/m0/s1
InChIKeyJXESDAACXDJROS-YSKBOUDESA-N
MW535.64 g/mol
LogP3.62
Rot. Bonds2

About [(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

[(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 (PubChem CID 125416357) has the molecular formula C31H37NO7 and a molecular weight of 535.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID125416357
Molecular FormulaC31H37NO7
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Name[(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
SMILESCC(C)(O)C(=O)O[C@]1(C)CO[C@@]23CC[C@@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5CC[C@]4(O)C2=CC(=O)[C@H]1O3
InChIInChI=1S/C31H37NO7/c1-26(2,35)25(34)39-27(3)16-37-31-13-12-28(4)29(5)17(14-19-18-8-6-7-9-20(18)32-23(19)29)10-11-30(28,36)22(31)15-21(33)24(27)38-31/h6-9,15,17,24,32,35-36H,10-14,16H2,1-5H3/t17-,24+,27+,28-,29+,30-,31+/m0/s1
InChIKeyJXESDAACXDJROS-YSKBOUDESA-N
XLogP3.62
TPSA118.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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] 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,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,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
(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,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
2-[(1S,2R,5R,7R,11R,14S)-11-hydroxy-1,2-dimethyl-8-oxo-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-yl acetate
CID 134146402
[(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,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
(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
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(O)C(=O)O[C@]1(C)CO[C@@]23CC[C@@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5CC[C@]4(O)C2=CC(=O)[C@H]1O3.
What is the InChIKey of [(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?
The InChIKey is JXESDAACXDJROS-YSKBOUDESA-N. The full InChI is InChI=1S/C31H37NO7/c1-26(2,35)25(34)39-27(3)16-37-31-13-12-28(4)29(5)17(14-19-18-8-6-7-9-20(18)32-23(19)29)10-11-30(28,36)22(31)15-21(33)24(27)38-31/h6-9,15,17,24,32,35-36H,10-14,16H2,1-5H3/t17-,24+,27+,28-,29+,30-,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 535.64 g/mol, XLogP of 3.62, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 125416357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).