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

C33H47N5O8 — CID 70920112

IUPACN-[(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
SMILESCOc1cc(C2c3cc4c(cc3[C@@H](NC(=O)CCNCCCNCCCNCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C33H47N5O8/c1-42-26-14-20(15-27(43-2)32(26)40)29-21-16-24-25(46-19-45-24)17-22(21)31(23-18-44-33(41)30(23)29)38-28(39)6-13-37-12-5-11-36-10-4-9-35-8-3-7-34/h14-17,23,29-31,35-37,40H,3-13,18-19,34H2,1-2H3,(H,38,39)/t23-,29?,30-,31+/m0/s1
InChIKeyCXXDURHYYDSMDZ-NSDBOYRRSA-N
MW641.77 g/mol
LogP1.52
Rot. Bonds18

About 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

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 (PubChem CID 70920112) has the molecular formula C33H47N5O8 and a molecular weight of 641.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID70920112
Molecular FormulaC33H47N5O8
Molecular Weight641.77 g/mol
Exact Mass641.34
IUPAC NameN-[(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
SMILESCOc1cc(C2c3cc4c(cc3[C@@H](NC(=O)CCNCCCNCCCNCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C33H47N5O8/c1-42-26-14-20(15-27(43-2)32(26)40)29-21-16-24-25(46-19-45-24)17-22(21)31(23-18-44-33(41)30(23)29)38-28(39)6-13-37-12-5-11-36-10-4-9-35-8-3-7-34/h14-17,23,29-31,35-37,40H,3-13,18-19,34H2,1-2H3,(H,38,39)/t23-,29?,30-,31+/m0/s1
InChIKeyCXXDURHYYDSMDZ-NSDBOYRRSA-N
XLogP1.52
TPSA174.66 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-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,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-[13-(3-aminopropylamino)tridecyl]urea
CID 58349509
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
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
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,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,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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2c3cc4c(cc3[C@@H](NC(=O)CCNCCCNCCCNCCCN)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of 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?
The InChIKey is CXXDURHYYDSMDZ-NSDBOYRRSA-N. The full InChI is InChI=1S/C33H47N5O8/c1-42-26-14-20(15-27(43-2)32(26)40)29-21-16-24-25(46-19-45-24)17-22(21)31(23-18-44-33(41)30(23)29)38-28(39)6-13-37-12-5-11-36-10-4-9-35-8-3-7-34/h14-17,23,29-31,35-37,40H,3-13,18-19,34H2,1-2H3,(H,38,39)/t23-,29?,30-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 641.77 g/mol, XLogP of 1.52, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70920112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).