3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide

C39H47NO10 — CID 135640565

IUPAC3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)N[C@@H](CO)Cc2ccccc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc(OC)c1OC
InChIInChI=1S/C39H47NO10/c1-24-12-11-17-29(42)16-10-6-9-15-26-19-31(43)36(37(45)35(26)39(46)50-24)30(27-20-32(47-2)38(49-4)33(21-27)48-3)22-34(44)40-28(23-41)18-25-13-7-5-8-14-25/h5,7-9,13-15,19-21,24,28,30,41,43,45H,6,10-12,16-18,22-23H2,1-4H3,(H,40,44)/b15-9+/t24-,28+,30?/m0/s1
InChIKeyMBTPZQMSEPILIL-HMQVUPNKSA-N
MW689.80 g/mol
LogP5.85
Rot. Bonds11

About 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide

3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 135640565) has the molecular formula C39H47NO10 and a molecular weight of 689.80 g/mol. Its IUPAC name is 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID135640565
Molecular FormulaC39H47NO10
Molecular Weight689.80 g/mol
Exact Mass689.32
IUPAC Name3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)N[C@@H](CO)Cc2ccccc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc(OC)c1OC
InChIInChI=1S/C39H47NO10/c1-24-12-11-17-29(42)16-10-6-9-15-26-19-31(43)36(37(45)35(26)39(46)50-24)30(27-20-32(47-2)38(49-4)33(21-27)48-3)22-34(44)40-28(23-41)18-25-13-7-5-8-14-25/h5,7-9,13-15,19-21,24,28,30,41,43,45H,6,10-12,16-18,22-23H2,1-4H3,(H,40,44)/b15-9+/t24-,28+,30?/m0/s1
InChIKeyMBTPZQMSEPILIL-HMQVUPNKSA-N
XLogP5.85
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.80
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide with MolForge

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Related Compounds

2-{[2,6-dihydroxy-4-({[(1R,2R)-2-[(4-hydroxybenzene)amido]cycloheptyl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
CID 5327919
Dexylosylbenanomicin A
CID 5479335
(1R,2R)-2-[(4-hydroxybenzene)amido]cyclopentyl 4-{[2-(ethoxycarbonyl)-6-hydroxyphenyl]carbonyl}-3,5-dihydroxybenzoate
CID 5328012
(1R,2R)-2-[(4-hydroxybenzene)amido]cyclopentyl 3,5-dihydroxy-4-({2-hydroxy-6-[(propan-2-yloxy)carbonyl]phenyl}carbonyl)benzoate
CID 5328013
2-[(4-Hydroxybenzene)amido]cyclopentyl 3,5-dihydroxy-4-{[2-hydroxy-6-(methoxycarbonyl)phenyl]carbonyl}benzoate
CID 5328009
Pradimicinone I
CID 453742
(2R,3S)-N-{(2Z,5R,6R,7S)-7-[(3S,5Z,8S,9R)-9,14-dihydroxy-12-methoxy-8-methyl-1-oxo-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclododecin-3-yl]-6-hydroxy-5-methyloct-2-en-1-yl}-3-hydroxy-2-methylhexanamide
CID 16093996
Cruentaren A
CID 16091466
(1S,2S)-2-[(4-hydroxybenzene)amido]cyclopentyl 3,5-dihydroxy-4-[2-hydroxy-6-(methoxycarbonyl)phenoxy]benzoate
CID 5328010
(1R,2R)-2-[(4-hydroxybenzene)amido]cyclopentyl 3,5-dihydroxy-4-[2-hydroxy-6-(methoxycarbonyl)phenoxy]benzoate
CID 5328011
3,5-Dihydroxy-4-(2-hydroxy-6-methoxycarbonyl-benzoyl)-benzoic acid (1R,2R)-2-(4-hydroxy-benzoylamino)-cyclopentyl ester
CID 10030073
methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-phenylpropanoate
CID 73346517

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 135640565) is 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)N[C@@H](CO)Cc2ccccc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc(OC)c1OC.
What is the InChIKey of 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is MBTPZQMSEPILIL-HMQVUPNKSA-N. The full InChI is InChI=1S/C39H47NO10/c1-24-12-11-17-29(42)16-10-6-9-15-26-19-31(43)36(37(45)35(26)39(46)50-24)30(27-20-32(47-2)38(49-4)33(21-27)48-3)22-34(44)40-28(23-41)18-25-13-7-5-8-14-25/h5,7-9,13-15,19-21,24,28,30,41,43,45H,6,10-12,16-18,22-23H2,1-4H3,(H,40,44)/b15-9+/t24-,28+,30?/m0/s1.
What are the key properties of 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?
3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 689.80 g/mol, XLogP of 5.85, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 135640565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).