2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid

C36H37NO17 — CID 58041521

IUPAC2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid
SMILESCOC(=O)c1c(C)cc2c(c1OCC(=O)O)[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
InChIInChI=1S/C36H37NO17/c1-12-6-14-7-20(40)36(52-5)32(47)24-16(31(46)35(36,49)25(14)30(53-11-21(41)42)22(12)34(48)51-4)8-15-23(28(24)45)19(39)9-18(26(15)43)37-33-17(10-38)27(44)29(50-3)13(2)54-33/h6,8-9,13,17,20,27,29,33,37-38,40,44-45,49H,7,10-11H2,1-5H3,(H,41,42)/t13-,17+,20+,27-,29-,33-,35-,36+/m0/s1
InChIKeyYUMMFYUPCKJYPD-BFFBGBDCSA-N
MW755.68 g/mol
LogP-0.90
Rot. Bonds9

About 2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid

2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid (PubChem CID 58041521) has the molecular formula C36H37NO17 and a molecular weight of 755.68 g/mol. Its IUPAC name is 2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid
PubChem CID58041521
Molecular FormulaC36H37NO17
Molecular Weight755.68 g/mol
Exact Mass755.21
IUPAC Name2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid
SMILESCOC(=O)c1c(C)cc2c(c1OCC(=O)O)[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
InChIInChI=1S/C36H37NO17/c1-12-6-14-7-20(40)36(52-5)32(47)24-16(31(46)35(36,49)25(14)30(53-11-21(41)42)22(12)34(48)51-4)8-15-23(28(24)45)19(39)9-18(26(15)43)37-33-17(10-38)27(44)29(50-3)13(2)54-33/h6,8-9,13,17,20,27,29,33,37-38,40,44-45,49H,7,10-11H2,1-5H3,(H,41,42)/t13-,17+,20+,27-,29-,33-,35-,36+/m0/s1
InChIKeyYUMMFYUPCKJYPD-BFFBGBDCSA-N
XLogP-0.90
TPSA281.98 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.68
LogP ≤ 5-0.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

Analyze 2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid (CID 58041521) is 2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid is COC(=O)c1c(C)cc2c(c1OCC(=O)O)[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.
What is the InChIKey of 2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid?
The InChIKey is YUMMFYUPCKJYPD-BFFBGBDCSA-N. The full InChI is InChI=1S/C36H37NO17/c1-12-6-14-7-20(40)36(52-5)32(47)24-16(31(46)35(36,49)25(14)30(53-11-21(41)42)22(12)34(48)51-4)8-15-23(28(24)45)19(39)9-18(26(15)43)37-33-17(10-38)27(44)29(50-3)13(2)54-33/h6,8-9,13,17,20,27,29,33,37-38,40,44-45,49H,7,10-11H2,1-5H3,(H,41,42)/t13-,17+,20+,27-,29-,33-,35-,36+/m0/s1.
What are the key properties of 2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid?
2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid has a molecular weight of 755.68 g/mol, XLogP of -0.90, 9 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R,6aS,14aR)-6,8,14a-trihydroxy-11-[[(2S,3R,4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-6-methyloxan-2-yl]amino]-6a-methoxy-2-methoxycarbonyl-3-methyl-7,9,12,14-tetraoxo-5,6-dihydrobenzo[a]tetracen-1-yl]oxy]acetic acid is sourced from PubChem (CID 58041521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).