(8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione

C31H47NO7 — CID 143880232

IUPAC(8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
SMILESC=C1CC2/C=C\C(C)(C)C3(OC)OC(CCC3=O)CC(CN)OC(=O)CCCC3CC(=C)CC(CC(C1)O2)O3
InChIInChI=1S/C31H47NO7/c1-20-13-22-7-6-8-29(34)38-27(19-32)17-24-9-10-28(33)31(35-5,39-24)30(3,4)12-11-23-14-21(2)16-26(37-23)18-25(15-20)36-22/h11-12,22-27H,1-2,6-10,13-19,32H2,3-5H3/b12-11-
InChIKeyDMOOERJPNSSEIU-QXMHVHEDSA-N
MW545.72 g/mol
LogP4.70
Rot. Bonds2

About (8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione

(8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione (PubChem CID 143880232) has the molecular formula C31H47NO7 and a molecular weight of 545.72 g/mol. Its IUPAC name is (8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione.

Molecular Properties

Compound Name(8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
PubChem CID143880232
Molecular FormulaC31H47NO7
Molecular Weight545.72 g/mol
Exact Mass545.34
IUPAC Name(8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
SMILESC=C1CC2/C=C\C(C)(C)C3(OC)OC(CCC3=O)CC(CN)OC(=O)CCCC3CC(=C)CC(CC(C1)O2)O3
InChIInChI=1S/C31H47NO7/c1-20-13-22-7-6-8-29(34)38-27(19-32)17-24-9-10-28(33)31(35-5,39-24)30(3,4)12-11-23-14-21(2)16-26(37-23)18-25(15-20)36-22/h11-12,22-27H,1-2,6-10,13-19,32H2,3-5H3/b12-11-
InChIKeyDMOOERJPNSSEIU-QXMHVHEDSA-N
XLogP4.70
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione 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

(8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid
CID 143880224
methyl 2-[(1R,3S,7R,11S,15S,17R,21R,23S)-11-methoxy-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5,25-dimethylidene-12,19-dioxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
CID 123731260
methyl (2Z)-2-[(8E,11R,13E,15S,17R)-25-acetyloxy-11-hydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-5-ylidene]acetate
CID 166804095
(1S,3S,5S,7R,8E,11S,15S,17R,21R,23S,25S)-1,11-dimethoxy-25-[(4-methoxyphenyl)methoxy]-17-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]-10,10,26,26-tetramethyl-5,21-bis(triethylsilyloxy)-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione
CID 11062153
[(1R,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5,25-dimethylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] 6-(dimethylamino)hexanoate
CID 130359914
methyl (2E)-2-[(1R,3S,7S,8E,11R,12S,17R,23S)-12-acetyloxy-11-hydroxy-17-(hydroxymethyl)-10,10-dimethyl-19,28-dioxo-6,18,27,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
CID 71050788
methyl (2E)-2-[(1R,3S,7S,8E,11S,12S,17R,21R,23S)-12-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-11-methoxy-10,10-dimethyl-19-oxo-6,18,27,28-tetraoxatricyclo[21.3.1.13,7]octacos-8-en-13-ylidene]acetate
CID 118311561
[(1S,3S,5Z,7R,8E,11S,12S,13E,17R,23R,25S)-25-acetyloxy-1,11-dihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate
CID 89226012
(7R,11R)-11-hydroxy-8-methoxy-4-methyl-9-oxatricyclo[5.2.2.04,8]undecan-5-one
CID 177461481
[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-21-[(4-methoxyphenyl)methoxy]-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 118281047
[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23S,25R)-25-acetyloxy-11-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-phosphanyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 130359951
[(8Z,11S,12S,13E,15S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
CID 122403326

Frequently Asked Questions

What is the IUPAC name of (8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione?
The IUPAC name of (8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione (CID 143880232) is (8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione.
What is the SMILES notation for (8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione?
The canonical SMILES for (8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione is C=C1CC2/C=C\C(C)(C)C3(OC)OC(CCC3=O)CC(CN)OC(=O)CCCC3CC(=C)CC(CC(C1)O2)O3.
What is the InChIKey of (8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione?
The InChIKey is DMOOERJPNSSEIU-QXMHVHEDSA-N. The full InChI is InChI=1S/C31H47NO7/c1-20-13-22-7-6-8-29(34)38-27(19-32)17-24-9-10-28(33)31(35-5,39-24)30(3,4)12-11-23-14-21(2)16-26(37-23)18-25(15-20)36-22/h11-12,22-27H,1-2,6-10,13-19,32H2,3-5H3/b12-11-.
What are the key properties of (8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione?
(8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione has a molecular weight of 545.72 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-17-(aminomethyl)-11-methoxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-ene-12,19-dione is sourced from PubChem (CID 143880232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).