methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

C40H40FNO15 — CID 58041506

IUPACmethyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
SMILESCOC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4(O)c1ccc(F)cc1
InChIInChI=1S/C40H40FNO15/c1-15-10-17-11-25(45)40(56-5)35(50)27-20(34(49)39(40,53)29(17)32(48)26(15)37(51)55-4)12-22-28(31(27)47)23(44)13-24(38(22,52)18-6-8-19(41)9-7-18)42-36-21(14-43)30(46)33(54-3)16(2)57-36/h6-10,12-13,16,21,25,30,33,36,42-43,45-48,52-53H,11,14H2,1-5H3/t16-,21+,25+,30-,33-,36-,38?,39-,40+/m0/s1
InChIKeySNGMIBBTSROHFA-GIFHJULJSA-N
MW793.75 g/mol
LogP0.54
Rot. Bonds7

About methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate

methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (PubChem CID 58041506) has the molecular formula C40H40FNO15 and a molecular weight of 793.75 g/mol. Its IUPAC name is methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
PubChem CID58041506
Molecular FormulaC40H40FNO15
Molecular Weight793.75 g/mol
Exact Mass793.24
IUPAC Namemethyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate
SMILESCOC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4(O)c1ccc(F)cc1
InChIInChI=1S/C40H40FNO15/c1-15-10-17-11-25(45)40(56-5)35(50)27-20(34(49)39(40,53)29(17)32(48)26(15)37(51)55-4)12-22-28(31(27)47)23(44)13-24(38(22,52)18-6-8-19(41)9-7-18)42-36-21(14-43)30(46)33(54-3)16(2)57-36/h6-10,12-13,16,21,25,30,33,36,42-43,45-48,52-53H,11,14H2,1-5H3/t16-,21+,25+,30-,33-,36-,38?,39-,40+/m0/s1
InChIKeySNGMIBBTSROHFA-GIFHJULJSA-N
XLogP0.54
TPSA258.84 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.75
LogP ≤ 50.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The IUPAC name of methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate (CID 58041506) is methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate.
What is the SMILES notation for methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The canonical SMILES for methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is COC(=O)c1c(C)cc2c(c1O)[C@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(N[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1CO)C4(O)c1ccc(F)cc1.
What is the InChIKey of methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
The InChIKey is SNGMIBBTSROHFA-GIFHJULJSA-N. The full InChI is InChI=1S/C40H40FNO15/c1-15-10-17-11-25(45)40(56-5)35(50)27-20(34(49)39(40,53)29(17)32(48)26(15)37(51)55-4)12-22-28(31(27)47)23(44)13-24(38(22,52)18-6-8-19(41)9-7-18)42-36-21(14-43)30(46)33(54-3)16(2)57-36/h6-10,12-13,16,21,25,30,33,36,42-43,45-48,52-53H,11,14H2,1-5H3/t16-,21+,25+,30-,33-,36-,38?,39-,40+/m0/s1.
What are the key properties of methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate?
methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate has a molecular weight of 793.75 g/mol, XLogP of 0.54, 7 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,6aS,14aR)-12-(4-fluorophenyl)-1,6,8,12,14a-pentahydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,14-trioxo-5,6-dihydrobenzo[a]tetracene-2-carboxylate is sourced from PubChem (CID 58041506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).