(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C31H37NO12 — CID 101009622

IUPAC(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOCCN(CO)[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C31H37NO12/c1-14-26(35)18(32(13-33)8-9-41-3)10-21(43-14)44-20-12-31(40,15(2)34)11-17-23(20)30(39)25-24(28(17)37)27(36)16-6-5-7-19(42-4)22(16)29(25)38/h5-7,14,18,20-21,26,33,35,37,39-40H,8-13H2,1-4H3/t14-,18-,20-,21-,26+,31-/m0/s1
InChIKeyOWUHMMAUAGVRBB-XGGCRALDSA-N
MW615.63 g/mol
LogP0.97
Rot. Bonds9

About (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 101009622) has the molecular formula C31H37NO12 and a molecular weight of 615.63 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID101009622
Molecular FormulaC31H37NO12
Molecular Weight615.63 g/mol
Exact Mass615.23
IUPAC Name(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOCCN(CO)[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C31H37NO12/c1-14-26(35)18(32(13-33)8-9-41-3)10-21(43-14)44-20-12-31(40,15(2)34)11-17-23(20)30(39)25-24(28(17)37)27(36)16-6-5-7-19(42-4)22(16)29(25)38/h5-7,14,18,20-21,26,33,35,37,39-40H,8-13H2,1-4H3/t14-,18-,20-,21-,26+,31-/m0/s1
InChIKeyOWUHMMAUAGVRBB-XGGCRALDSA-N
XLogP0.97
TPSA192.52 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.63
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

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Related Compounds

(7S,9S)-9-acetyl-7-[(2R,4S,5R,6S)-4-(dibenzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3081598
2-[[6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-(2-hydroxyethyl)amino]acetonitrile
CID 88638774
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 87815462
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-(5-hydroxy-6-methyl-4-propyloxan-2-yl)oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59905036
(7R,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134733719
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydron
CID 67939052
bis((7S,9S)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione);dihydrochloride
CID 174921893
(9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 176525761
[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-trimethylazanium
CID 11757735
(7S,9R)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 57339154
(7S,9S)-9-acetyl-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134694623
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,5S,6S)-5-hydroxy-6-methyl-4-(methylsulfanylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 144625709

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 101009622) is (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COCCN(CO)[C@H]1C[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O.
What is the InChIKey of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is OWUHMMAUAGVRBB-XGGCRALDSA-N. The full InChI is InChI=1S/C31H37NO12/c1-14-26(35)18(32(13-33)8-9-41-3)10-21(43-14)44-20-12-31(40,15(2)34)11-17-23(20)30(39)25-24(28(17)37)27(36)16-6-5-7-19(42-4)22(16)29(25)38/h5-7,14,18,20-21,26,33,35,37,39-40H,8-13H2,1-4H3/t14-,18-,20-,21-,26+,31-/m0/s1.
What are the key properties of (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 615.63 g/mol, XLogP of 0.97, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-9-acetyl-6,9,11-trihydroxy-7-[(2R,4S,5S,6S)-5-hydroxy-4-[hydroxymethyl(2-methoxyethyl)amino]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 101009622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).