N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide

C32H46N4O8 — CID 46179334

IUPACN-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CCCCNCCCNCCCN)[C@H]3COC(O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C32H46N4O8/c1-40-25-13-19(14-26(41-2)31(25)38)28-20-15-23-24(44-18-43-23)16-21(20)30(22-17-42-32(39)29(22)28)36-27(37)7-3-4-9-34-11-6-12-35-10-5-8-33/h13-16,22,28-30,32,34-35,38-39H,3-12,17-18,33H2,1-2H3,(H,36,37)/t22-,28+,29-,30+,32?/m0/s1
InChIKeyNFBYPNNSUWNORG-FMUWVJAPSA-N
MW614.74 g/mol
LogP2.11
Rot. Bonds16

About N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide

N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide (PubChem CID 46179334) has the molecular formula C32H46N4O8 and a molecular weight of 614.74 g/mol. Its IUPAC name is N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide.

Molecular Properties

Compound NameN-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide
PubChem CID46179334
Molecular FormulaC32H46N4O8
Molecular Weight614.74 g/mol
Exact Mass614.33
IUPAC NameN-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CCCCNCCCNCCCN)[C@H]3COC(O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C32H46N4O8/c1-40-25-13-19(14-26(41-2)31(25)38)28-20-15-23-24(44-18-43-23)16-21(20)30(22-17-42-32(39)29(22)28)36-27(37)7-3-4-9-34-11-6-12-35-10-5-8-33/h13-16,22,28-30,32,34-35,38-39H,3-12,17-18,33H2,1-2H3,(H,36,37)/t22-,28+,29-,30+,32?/m0/s1
InChIKeyNFBYPNNSUWNORG-FMUWVJAPSA-N
XLogP2.11
TPSA165.79 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide with MolForge

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Related Compounds

N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(4-aminobutylamino)pentanamide
CID 46178884
N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propanamide
CID 70920112
3-[3-(3-aminopropylamino)propylamino]-N-[(6R,7S,8S)-6-formyl-5-(4-hydroxy-3,5-dimethoxyphenyl)-7-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]propanamide
CID 89101771
N-[(5S,5aS,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-aminopentanamide
CID 58349530
N-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-(8-aminooctylamino)pentanamide
CID 58349561
N-[(5S,5aS,8aS)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[4-(3-aminopropylamino)butylamino]acetamide
CID 59566134
1-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[4-(4-aminobutylamino)hexyl]urea
CID 46179523
5-[3-(3-aminopropylamino)propylamino]-N-[(1S,2S,3R,4R)-3-ethyl-6,7-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(methoxymethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pentanamide
CID 143943790
1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[13-(3-aminopropylamino)tridecyl]urea
CID 58349509
N-[(5S,8aR)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[2-(diethylamino)ethylamino]propanamide
CID 143943770
1-[(5S,5aS,8aR)-9-(4-hydroxy-3-methoxy-5-methylphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-(8-aminooctyl)urea
CID 58349544
[5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate
CID 91496923

Frequently Asked Questions

What is the IUPAC name of N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide?
The IUPAC name of N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide (CID 46179334) is N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide.
What is the SMILES notation for N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide?
The canonical SMILES for N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CCCCNCCCNCCCN)[C@H]3COC(O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide?
The InChIKey is NFBYPNNSUWNORG-FMUWVJAPSA-N. The full InChI is InChI=1S/C32H46N4O8/c1-40-25-13-19(14-26(41-2)31(25)38)28-20-15-23-24(44-18-43-23)16-21(20)30(22-17-42-32(39)29(22)28)36-27(37)7-3-4-9-34-11-6-12-35-10-5-8-33/h13-16,22,28-30,32,34-35,38-39H,3-12,17-18,33H2,1-2H3,(H,36,37)/t22-,28+,29-,30+,32?/m0/s1.
What are the key properties of N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide?
N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide has a molecular weight of 614.74 g/mol, XLogP of 2.11, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,5aS,8aR,9R)-8-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-5-[3-(3-aminopropylamino)propylamino]pentanamide is sourced from PubChem (CID 46179334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).