9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

C46H47NO14 — CID 90950178

IUPAC9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)CC(=O)OCC1c2ccccc2-c2ccccc21.CNC1CC(O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O
InChIInChI=1S/C28H31NO11.C18H16O3/c1-11-23(32)14(29-2)7-18(39-11)40-16-9-28(37,17(31)10-30)8-13-20(16)27(36)22-21(25(13)34)24(33)12-5-4-6-15(38-3)19(12)26(22)35;1-12(19)10-18(20)21-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h4-6,11,14,16,18,23,29-30,32,34,36-37H,7-10H2,1-3H3;2-9,17H,10-11H2,1H3/t11?,14?,16-,18?,23?,28-;/m0./s1
InChIKeyFYNFCMGEGVUWKQ-IBOVKBSISA-N
MW837.88 g/mol
LogP3.58
Rot. Bonds10

About 9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 90950178) has the molecular formula C46H47NO14 and a molecular weight of 837.88 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID90950178
Molecular FormulaC46H47NO14
Molecular Weight837.88 g/mol
Exact Mass837.30
IUPAC Name9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)CC(=O)OCC1c2ccccc2-c2ccccc21.CNC1CC(O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O
InChIInChI=1S/C28H31NO11.C18H16O3/c1-11-23(32)14(29-2)7-18(39-11)40-16-9-28(37,17(31)10-30)8-13-20(16)27(36)22-21(25(13)34)24(33)12-5-4-6-15(38-3)19(12)26(22)35;1-12(19)10-18(20)21-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h4-6,11,14,16,18,23,29-30,32,34,36-37H,7-10H2,1-3H3;2-9,17H,10-11H2,1H3/t11?,14?,16-,18?,23?,28-;/m0./s1
InChIKeyFYNFCMGEGVUWKQ-IBOVKBSISA-N
XLogP3.58
TPSA235.45 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.88
LogP ≤ 53.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 14674830
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)-4,6,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 140551586
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-[(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
(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)-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 59360012
(7R,9R)-7-[(4S,5S,6S)-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 121459604
(7S,9R)-7-[(2R,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 92849511
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 160770402

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 90950178) is 9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)CC(=O)OCC1c2ccccc2-c2ccccc21.CNC1CC(O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is FYNFCMGEGVUWKQ-IBOVKBSISA-N. The full InChI is InChI=1S/C28H31NO11.C18H16O3/c1-11-23(32)14(29-2)7-18(39-11)40-16-9-28(37,17(31)10-30)8-13-20(16)27(36)22-21(25(13)34)24(33)12-5-4-6-15(38-3)19(12)26(22)35;1-12(19)10-18(20)21-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h4-6,11,14,16,18,23,29-30,32,34,36-37H,7-10H2,1-3H3;2-9,17H,10-11H2,1H3/t11?,14?,16-,18?,23?,28-;/m0./s1.
What are the key properties of 9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 837.88 g/mol, XLogP of 3.58, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-oxobutanoate;(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 90950178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).