2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide

C22H31NO6 — CID 91481161

IUPAC2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CC1CCC=CCC(C(C)C)OC(=O)c2c(O)cc(O)cc2C1
InChIInChI=1S/C22H31NO6/c1-14(2)19-9-7-5-6-8-15(11-20(26)23(3)28-4)10-16-12-17(24)13-18(25)21(16)22(27)29-19/h5,7,12-15,19,24-25H,6,8-11H2,1-4H3
InChIKeyJHFVXZJWFIWSCR-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.59
Rot. Bonds4

About 2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide

2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide (PubChem CID 91481161) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide
PubChem CID91481161
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide
SMILESCON(C)C(=O)CC1CCC=CCC(C(C)C)OC(=O)c2c(O)cc(O)cc2C1
InChIInChI=1S/C22H31NO6/c1-14(2)19-9-7-5-6-8-15(11-20(26)23(3)28-4)10-16-12-17(24)13-18(25)21(16)22(27)29-19/h5,7,12-15,19,24-25H,6,8-11H2,1-4H3
InChIKeyJHFVXZJWFIWSCR-UHFFFAOYSA-N
XLogP3.59
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,6E,12R)-12,16,18-trihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one
CID 131970790
2-[(6E)-14,16-dimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),6,12,14-tetraen-10-yl]-N-methoxy-N-methylacetamide
CID 59578205
methyl 2-[(E)-[(4S,6E)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-12-ylidene]amino]oxyacetate
CID 24823145
(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
CID 122380353
16,18-dihydroxy-10-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione
CID 162818716
(6E,10E,12Z)-12-[(Z,2E)-2-ethylidenepent-3-enoxy]imino-16,18-dihydroxy-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
CID 143627494
(4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde
CID 131970651
2-[[(4S,10E,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid
CID 123273652
2-[[(4S,12Z)-16,18-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-12-yl]amino]oxyacetic acid
CID 123454676
methyl 2-[[(6E)-16,18-dihydroxy-4-methyl-2,12-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-10-yl]amino]oxyacetate
CID 24822486
(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one
CID 146682559
(4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
CID 91567393

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide (CID 91481161) is 2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide is CON(C)C(=O)CC1CCC=CCC(C(C)C)OC(=O)c2c(O)cc(O)cc2C1.
What is the InChIKey of 2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide?
The InChIKey is JHFVXZJWFIWSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-14(2)19-9-7-5-6-8-15(11-20(26)23(3)28-4)10-16-12-17(24)13-18(25)21(16)22(27)29-19/h5,7,12-15,19,24-25H,6,8-11H2,1-4H3.
What are the key properties of 2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide?
2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide has a molecular weight of 405.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-14,16-dihydroxy-2-oxo-4-propan-2-yl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-10-yl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 91481161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).