(9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione

C33H41NO9 — CID 100919825

IUPAC(9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCCCCC[C@H]1Cc2c(O)c3c(c(O)c2C(O[C@H]2C[C@H](N4CCOCC4)[C@H](O)[C@H](C)O2)C1O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C33H41NO9/c1-3-4-5-8-18-15-21-24(32(40)26-25(31(21)39)29(37)19-9-6-7-10-20(19)30(26)38)33(28(18)36)43-23-16-22(27(35)17(2)42-23)34-11-13-41-14-12-34/h6-7,9-10,17-18,22-23,27-28,33,35-36,39-40H,3-5,8,11-16H2,1-2H3/t17-,18-,22-,23-,27+,28?,33?/m0/s1
InChIKeyRUJPKZJBGLSZSN-WVGLOMJHSA-N
MW595.69 g/mol
LogP3.24
Rot. Bonds7

About (9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione

(9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 100919825) has the molecular formula C33H41NO9 and a molecular weight of 595.69 g/mol. Its IUPAC name is (9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

Compound Name(9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione
PubChem CID100919825
Molecular FormulaC33H41NO9
Molecular Weight595.69 g/mol
Exact Mass595.28
IUPAC Name(9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCCCCC[C@H]1Cc2c(O)c3c(c(O)c2C(O[C@H]2C[C@H](N4CCOCC4)[C@H](O)[C@H](C)O2)C1O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C33H41NO9/c1-3-4-5-8-18-15-21-24(32(40)26-25(31(21)39)29(37)19-9-6-7-10-20(19)30(26)38)33(28(18)36)43-23-16-22(27(35)17(2)42-23)34-11-13-41-14-12-34/h6-7,9-10,17-18,22-23,27-28,33,35-36,39-40H,3-5,8,11-16H2,1-2H3/t17-,18-,22-,23-,27+,28?,33?/m0/s1
InChIKeyRUJPKZJBGLSZSN-WVGLOMJHSA-N
XLogP3.24
TPSA145.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.69
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione?
The IUPAC name of (9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 100919825) is (9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione.
What is the SMILES notation for (9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione?
The canonical SMILES for (9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione is CCCCC[C@H]1Cc2c(O)c3c(c(O)c2C(O[C@H]2C[C@H](N4CCOCC4)[C@H](O)[C@H](C)O2)C1O)C(=O)c1ccccc1C3=O.
What is the InChIKey of (9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione?
The InChIKey is RUJPKZJBGLSZSN-WVGLOMJHSA-N. The full InChI is InChI=1S/C33H41NO9/c1-3-4-5-8-18-15-21-24(32(40)26-25(31(21)39)29(37)19-9-6-7-10-20(19)30(26)38)33(28(18)36)43-23-16-22(27(35)17(2)42-23)34-11-13-41-14-12-34/h6-7,9-10,17-18,22-23,27-28,33,35-36,39-40H,3-5,8,11-16H2,1-2H3/t17-,18-,22-,23-,27+,28?,33?/m0/s1.
What are the key properties of (9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione?
(9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 595.69 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-6,8,11-trihydroxy-7-[(2S,4S,5S,6S)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-9-pentyl-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 100919825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).