(7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione

C33H39NO12 — CID 89110742

About (7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 89110742) has the molecular formula C33H39NO12 and a molecular weight of 641.67 g/mol. Its IUPAC name is (7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

• Compound Name: (7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• PubChem CID: 89110742
• Molecular Formula: C33H39NO12
• Molecular Weight: 641.67 g/mol
• Exact Mass: 641.25
• IUPAC Name: (7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
• SMILES: C=C(CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2CC[C@H](O[C@H]4NCCO[C@@H]4OC)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O
• InChI: InChI=1S/C33H39NO12/c1-15(14-35)33(40)12-18-24(30(39)26-25(28(18)37)27(36)17-6-5-7-20(41-3)23(17)29(26)38)21(13-33)45-22-9-8-19(16(2)44-22)46-31-32(42-4)43-11-10-34-31/h5-7,16,19,21-22,31-32,34-35,37,39-40H,1,8-14H2,2-4H3/t16-,19-,21-,22-,31+,32-,33-/m0/s1
• InChIKey: QCVZBQVSSXLSKZ-ODDDHDJXSA-N
• XLogP: 1.99
• TPSA: 182.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.67
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 89110742) is (7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

What is the SMILES notation for (7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The canonical SMILES for (7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is C=C(CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2CC[C@H](O[C@H]4NCCO[C@@H]4OC)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O.

What is the InChIKey of (7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

The InChIKey is QCVZBQVSSXLSKZ-ODDDHDJXSA-N. The full InChI is InChI=1S/C33H39NO12/c1-15(14-35)33(40)12-18-24(30(39)26-25(28(18)37)27(36)17-6-5-7-20(41-3)23(17)29(26)38)21(13-33)45-22-9-8-19(16(2)44-22)46-31-32(42-4)43-11-10-34-31/h5-7,16,19,21-22,31-32,34-35,37,39-40H,1,8-14H2,2-4H3/t16-,19-,21-,22-,31+,32-,33-/m0/s1.

What are the key properties of (7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?

(7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 641.67 g/mol, XLogP of 1.99, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S)-6,9,11-trihydroxy-9-(3-hydroxyprop-1-en-2-yl)-4-methoxy-7-[(2R,5S,6S)-5-[(2S,3R)-2-methoxymorpholin-3-yl]oxy-6-methyloxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 89110742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).