9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate

C42H39NO12 — CID 145125378

IUPAC9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)CC3OC1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(O)C(C)O1
InChIInChI=1S/C42H39NO12/c1-19-37(46)28(43-42(51)53-18-27-23-10-5-3-8-21(23)22-9-4-6-11-24(22)27)16-32(54-19)55-31-15-20(29(45)17-44)14-26-34(31)41(50)36-35(39(26)48)38(47)25-12-7-13-30(52-2)33(25)40(36)49/h3-13,19-20,27-28,31-32,37,44,46,48,50H,14-18H2,1-2H3,(H,43,51)/t19?,20-,28?,31?,32?,37?/m1/s1
InChIKeyNFCATPFRBSSKCC-RAYIFBLLSA-N
MW749.77 g/mol
LogP4.47
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate

9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate (PubChem CID 145125378) has the molecular formula C42H39NO12 and a molecular weight of 749.77 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
PubChem CID145125378
Molecular FormulaC42H39NO12
Molecular Weight749.77 g/mol
Exact Mass749.25
IUPAC Name9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)CC3OC1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(O)C(C)O1
InChIInChI=1S/C42H39NO12/c1-19-37(46)28(43-42(51)53-18-27-23-10-5-3-8-21(23)22-9-4-6-11-24(22)27)16-32(54-19)55-31-15-20(29(45)17-44)14-26-34(31)41(50)36-35(39(26)48)38(47)25-12-7-13-30(52-2)33(25)40(36)49/h3-13,19-20,27-28,31-32,37,44,46,48,50H,14-18H2,1-2H3,(H,43,51)/t19?,20-,28?,31?,32?,37?/m1/s1
InChIKeyNFCATPFRBSSKCC-RAYIFBLLSA-N
XLogP4.47
TPSA198.15 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.77
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate with MolForge

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Related Compounds

[2-acetyloxy-5-[[6-[[5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]pentan-2-yl] acetate
CID 167159774
(8R,10S)-10-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-6-methyl-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 59835284
[2-oxo-2-[(4S)-2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 58858522
(8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-8-[2-(ethylamino)acetyl]-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 59835384
[(4Z)-9-bicyclo[6.1.0]non-4-enyl]methyl 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]carbamate
CID 137402916
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
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
(4-aminophenyl)methyl N-[(2S,3S,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]carbamate
CID 67476625
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
2-(methyldisulfanyl)ethyl 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]carbamate
CID 161376966
3-cyanopropyl 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]carbamate
CID 153371125
(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 139363909

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate (CID 145125378) is 9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(=O)CO)CC3OC1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(O)C(C)O1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate?
The InChIKey is NFCATPFRBSSKCC-RAYIFBLLSA-N. The full InChI is InChI=1S/C42H39NO12/c1-19-37(46)28(43-42(51)53-18-27-23-10-5-3-8-21(23)22-9-4-6-11-24(22)27)16-32(54-19)55-31-15-20(29(45)17-44)14-26-34(31)41(50)36-35(39(26)48)38(47)25-12-7-13-30(52-2)33(25)40(36)49/h3-13,19-20,27-28,31-32,37,44,46,48,50H,14-18H2,1-2H3,(H,43,51)/t19?,20-,28?,31?,32?,37?/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate?
9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate has a molecular weight of 749.77 g/mol, XLogP of 4.47, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[6-[[(3R)-5,12-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate is sourced from PubChem (CID 145125378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).