[(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate

C24H31NO9 — CID 6613546

IUPAC[(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H]2OC(=O)[C@H](C)CC=CC[C@@H](C)C(=O)O[C@@H]2[C@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C24H31NO9/c1-14-9-7-8-10-15(2)22(28)33-19-18(32-21(14)27)17(13-26)31-23(30-3)20(19)34-24(29)25-16-11-5-4-6-12-16/h4-8,11-12,14-15,17-20,23,26H,9-10,13H2,1-3H3,(H,25,29)/t14-,15-,17-,18+,19+,20-,23+/m1/s1
InChIKeyYDXGICWEVADDQU-UPRPRMGVSA-N
MW477.51 g/mol
LogP2.41
Rot. Bonds4

About [(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate

[(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate (PubChem CID 6613546) has the molecular formula C24H31NO9 and a molecular weight of 477.51 g/mol. Its IUPAC name is [(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate
PubChem CID6613546
Molecular FormulaC24H31NO9
Molecular Weight477.51 g/mol
Exact Mass477.20
IUPAC Name[(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate
SMILESCO[C@H]1O[C@H](CO)[C@@H]2OC(=O)[C@H](C)CC=CC[C@@H](C)C(=O)O[C@@H]2[C@H]1OC(=O)Nc1ccccc1
InChIInChI=1S/C24H31NO9/c1-14-9-7-8-10-15(2)22(28)33-19-18(32-21(14)27)17(13-26)31-23(30-3)20(19)34-24(29)25-16-11-5-4-6-12-16/h4-8,11-12,14-15,17-20,23,26H,9-10,13H2,1-3H3,(H,25,29)/t14-,15-,17-,18+,19+,20-,23+/m1/s1
InChIKeyYDXGICWEVADDQU-UPRPRMGVSA-N
XLogP2.41
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate with MolForge

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Related Compounds

[(1S,4R,9R,12R,13S,15R,16R)-15-(hydroxymethyl)-13-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
CID 6613542
[(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(3-fluorophenyl)carbamate
CID 44634692
[(1S,4R,9R,12S,13S,15R,16R)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate
CID 6613652
[(1S,4S,9S,12R,13R,15S,16S)-4,9-dibenzyl-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
CID 6613552
[(1S,4S,6Z,9S,12R,13S,15R,16R)-4,9-bis[(3-bromophenyl)methyl]-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(4-methoxyphenyl)carbamate
CID 24868936
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-5-(phenylcarbamoyloxy)-3-[(2-phenylphenyl)carbamoyloxy]oxan-4-yl] N-phenylcarbamate
CID 24868648
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylcarbamoyloxy)oxan-3-yl] N-(4-cyanophenyl)carbamate
CID 23975553
[(1S,4R,6E,9R,12R,13S,15R,16R)-4,9-dibenzyl-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(2-methoxy-6-methylphenyl)carbamate
CID 23899970
[(1S,12R,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] benzoate
CID 6613638
[(1S,4R,9R,12R,13S,15R,16S)-4,9-bis(1,3-benzoxazol-2-ylmethyl)-15-(hydroxymethyl)-13-methoxy-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-(1,3-benzodioxol-5-yl)carbamate
CID 6613645
[(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(4-bromophenyl)carbamate
CID 23777015
[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] N-(3-ethylphenyl)carbamate
CID 23891056

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate?
The IUPAC name of [(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate (CID 6613546) is [(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate.
What is the SMILES notation for [(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate?
The canonical SMILES for [(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate is CO[C@H]1O[C@H](CO)[C@@H]2OC(=O)[C@H](C)CC=CC[C@@H](C)C(=O)O[C@@H]2[C@H]1OC(=O)Nc1ccccc1.
What is the InChIKey of [(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate?
The InChIKey is YDXGICWEVADDQU-UPRPRMGVSA-N. The full InChI is InChI=1S/C24H31NO9/c1-14-9-7-8-10-15(2)22(28)33-19-18(32-21(14)27)17(13-26)31-23(30-3)20(19)34-24(29)25-16-11-5-4-6-12-16/h4-8,11-12,14-15,17-20,23,26H,9-10,13H2,1-3H3,(H,25,29)/t14-,15-,17-,18+,19+,20-,23+/m1/s1.
What are the key properties of [(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate?
[(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate has a molecular weight of 477.51 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,9R,12S,13R,15S,16R)-13-(hydroxymethyl)-15-methoxy-4,9-dimethyl-3,10-dioxo-2,11,14-trioxabicyclo[10.4.0]hexadec-6-en-16-yl] N-phenylcarbamate is sourced from PubChem (CID 6613546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).