2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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

C29H35NO5 — CID 3081700

IUPAC2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O
InChIInChI=1S/C29H35NO5/c1-16(31)35-26(2,3)25-22(32)15-20-23(34-25)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,23,25,30,33H,10-14H2,1-5H3/t17-,23-,25-,27+,28+,29+/m0/s1
InChIKeyOHPVFSRTGKOAHP-FPCGACKZSA-N
MW477.60 g/mol
LogP4.53
Rot. Bonds2

About 2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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 3081700) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is 2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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 CID3081700
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O
InChIInChI=1S/C29H35NO5/c1-16(31)35-26(2,3)25-22(32)15-20-23(34-25)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,23,25,30,33H,10-14H2,1-5H3/t17-,23-,25-,27+,28+,29+/m0/s1
InChIKeyOHPVFSRTGKOAHP-FPCGACKZSA-N
XLogP4.53
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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 3081700) is 2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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]1O[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,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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 OHPVFSRTGKOAHP-FPCGACKZSA-N. The full InChI is InChI=1S/C29H35NO5/c1-16(31)35-26(2,3)25-22(32)15-20-23(34-25)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,23,25,30,33H,10-14H2,1-5H3/t17-,23-,25-,27+,28+,29+/m0/s1.
What are the key properties of 2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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 477.60 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-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 3081700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).