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

C30H37NO4 — CID 134146402

IUPAC2-[(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
SMILESCC(=O)OC(C)(C)[C@H]1C[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O
InChIInChI=1S/C30H37NO4/c1-17(32)35-27(2,3)23-14-18-10-12-28(4)29(5)19(11-13-30(28,34)22(18)16-25(23)33)15-21-20-8-6-7-9-24(20)31-26(21)29/h6-9,16,18-19,23,31,34H,10-15H2,1-5H3/t18-,19+,23+,28-,29-,30-/m1/s1
InChIKeyJYABDXCUYVPWOZ-KPYOQQNESA-N
MW475.63 g/mol
LogP5.40
Rot. Bonds2

About 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

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 (PubChem CID 134146402) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID134146402
Molecular FormulaC30H37NO4
Molecular Weight475.63 g/mol
Exact Mass475.27
IUPAC Name2-[(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
SMILESCC(=O)OC(C)(C)[C@H]1C[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O
InChIInChI=1S/C30H37NO4/c1-17(32)35-27(2,3)23-14-18-10-12-28(4)29(5)19(11-13-30(28,34)22(18)16-25(23)33)15-21-20-8-6-7-9-24(20)31-26(21)29/h6-9,16,18-19,23,31,34H,10-15H2,1-5H3/t18-,19+,23+,28-,29-,30-/m1/s1
InChIKeyJYABDXCUYVPWOZ-KPYOQQNESA-N
XLogP5.40
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
[(1S,2R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-yl] acetate
CID 163650720
[(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,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
(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
2-(2',15-dihydroxy-17-methoxy-1,20-dimethyl-3'-oxospiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,17-pentaene-16,5'-oxolane]-2'-yl)propan-2-yl acetate
CID 85384265
(1S,2R,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19-(3-methylbut-2-enyl)-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17(22),18,20-pentaen-8-one
CID 10051826
1,2-dimethyl-7-prop-1-en-2-yl-10-oxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
CID 163049717
[(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC(C)(C)[C@H]1C[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O.
What is the InChIKey of 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?
The InChIKey is JYABDXCUYVPWOZ-KPYOQQNESA-N. The full InChI is InChI=1S/C30H37NO4/c1-17(32)35-27(2,3)23-14-18-10-12-28(4)29(5)19(11-13-30(28,34)22(18)16-25(23)33)15-21-20-8-6-7-9-24(20)31-26(21)29/h6-9,16,18-19,23,31,34H,10-15H2,1-5H3/t18-,19+,23+,28-,29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 475.63 g/mol, XLogP of 5.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134146402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).