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

C38H56N4O7 — CID 58349509

IUPAC1-[(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
SMILESCOc1cc(C2c3cc4c(cc3[C@@H](NC(=O)NCCCCCCCCCCCCCNCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(C)c1O
InChIInChI=1S/C38H56N4O7/c1-25-19-26(20-32(46-2)36(25)43)33-27-21-30-31(49-24-48-30)22-28(27)35(29-23-47-37(44)34(29)33)42-38(45)41-18-13-11-9-7-5-3-4-6-8-10-12-16-40-17-14-15-39/h19-22,29,33-35,40,43H,3-18,23-24,39H2,1-2H3,(H2,41,42,45)/t29-,33?,34-,35+/m0/s1
InChIKeyBMDDMYLRROUUIC-NHHYBQCKSA-N
MW680.89 g/mol
LogP5.94
Rot. Bonds20

About 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

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 (PubChem CID 58349509) has the molecular formula C38H56N4O7 and a molecular weight of 680.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID58349509
Molecular FormulaC38H56N4O7
Molecular Weight680.89 g/mol
Exact Mass680.41
IUPAC Name1-[(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
SMILESCOc1cc(C2c3cc4c(cc3[C@@H](NC(=O)NCCCCCCCCCCCCCNCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(C)c1O
InChIInChI=1S/C38H56N4O7/c1-25-19-26(20-32(46-2)36(25)43)33-27-21-30-31(49-24-48-30)22-28(27)35(29-23-47-37(44)34(29)33)42-38(45)41-18-13-11-9-7-5-3-4-6-8-10-12-16-40-17-14-15-39/h19-22,29,33-35,40,43H,3-18,23-24,39H2,1-2H3,(H2,41,42,45)/t29-,33?,34-,35+/m0/s1
InChIKeyBMDDMYLRROUUIC-NHHYBQCKSA-N
XLogP5.94
TPSA153.40 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.89
LogP ≤ 55.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
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
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893
5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 3523784
N-[(5S,5aS,8aR,9R)-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-bromo-2,4-dihydroxybenzamide
CID 71626166
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
(5S,5aS,8aR,9R)-5-[2-(dimethylamino)ethylamino]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;dihydrochloride
CID 45264066

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2c3cc4c(cc3[C@@H](NC(=O)NCCCCCCCCCCCCCNCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(C)c1O.
What is the InChIKey of 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?
The InChIKey is BMDDMYLRROUUIC-NHHYBQCKSA-N. The full InChI is InChI=1S/C38H56N4O7/c1-25-19-26(20-32(46-2)36(25)43)33-27-21-30-31(49-24-48-30)22-28(27)35(29-23-47-37(44)34(29)33)42-38(45)41-18-13-11-9-7-5-3-4-6-8-10-12-16-40-17-14-15-39/h19-22,29,33-35,40,43H,3-18,23-24,39H2,1-2H3,(H2,41,42,45)/t29-,33?,34-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 680.89 g/mol, XLogP of 5.94, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58349509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).