(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C37H45NO11 — CID 174993627

IUPAC(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC23CC(CCC2C)C3(C)C)C(O)C(C)O1
InChIInChI=1S/C37H45NO11/c1-16-9-10-18-12-37(16,35(18,3)4)38-21-11-25(48-17(2)30(21)41)49-23-14-36(46,24(40)15-39)13-20-27(23)34(45)29-28(32(20)43)31(42)19-7-6-8-22(47-5)26(19)33(29)44/h6-8,16-18,21,23,25,30,38-39,41,43,45-46H,9-15H2,1-5H3/t16?,17?,18?,21?,23-,25?,30?,36-,37?/m0/s1
InChIKeyRDSVRNWYTQEJQL-UOESBUDTSA-N
MW679.76 g/mol
LogP2.85
Rot. Bonds7

About (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 174993627) has the molecular formula C37H45NO11 and a molecular weight of 679.76 g/mol. Its IUPAC name is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID174993627
Molecular FormulaC37H45NO11
Molecular Weight679.76 g/mol
Exact Mass679.30
IUPAC Name(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC23CC(CCC2C)C3(C)C)C(O)C(C)O1
InChIInChI=1S/C37H45NO11/c1-16-9-10-18-12-37(16,35(18,3)4)38-21-11-25(48-17(2)30(21)41)49-23-14-36(46,24(40)15-39)13-20-27(23)34(45)29-28(32(20)43)31(42)19-7-6-8-22(47-5)26(19)33(29)44/h6-8,16-18,21,23,25,30,38-39,41,43,45-46H,9-15H2,1-5H3/t16?,17?,18?,21?,23-,25?,30?,36-,37?/m0/s1
InChIKeyRDSVRNWYTQEJQL-UOESBUDTSA-N
XLogP2.85
TPSA192.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.76
LogP ≤ 52.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

N-[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
CID 23630405
[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]sulfamic acid
CID 70405711
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-[(4-methoxypiperidin-1-yl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 68811706
tert-butyl N-[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 66657117
2,3-bis[[[3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]oxy]butanedioic acid
CID 174960668
2-amino-N-[2-[[2-[[2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 10795266
4-[[(3S,4R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoic acid
CID 155624542
N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]-4-oxopentanamide
CID 71695794
(7S,9S)-7-[(6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 146981399
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3085300
(9S)-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 129010226
[(2S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]azanium chloride
CID 177485849

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 174993627) is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC23CC(CCC2C)C3(C)C)C(O)C(C)O1.
What is the InChIKey of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is RDSVRNWYTQEJQL-UOESBUDTSA-N. The full InChI is InChI=1S/C37H45NO11/c1-16-9-10-18-12-37(16,35(18,3)4)38-21-11-25(48-17(2)30(21)41)49-23-14-36(46,24(40)15-39)13-20-27(23)34(45)29-28(32(20)43)31(42)19-7-6-8-22(47-5)26(19)33(29)44/h6-8,16-18,21,23,25,30,38-39,41,43,45-46H,9-15H2,1-5H3/t16?,17?,18?,21?,23-,25?,30?,36-,37?/m0/s1.
What are the key properties of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 679.76 g/mol, XLogP of 2.85, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-[(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)amino]oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 174993627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).