(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide

C38H37N3O14 — CID 56600199

IUPAC(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](NC2=CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)Nc6cccnc6)c(O)c5[C@]3(O)C4=O)C2=O)O[C@H]1C
InChIInChI=1S/C38H37N3O14/c1-14-9-16-10-22(43)38(54-5)34(49)25-19(33(48)37(38,51)26(16)29(46)23(14)35(50)40-17-7-6-8-39-13-17)11-18-24(28(25)45)21(42)12-20(27(18)44)41-36-32(53-4)30(47)31(52-3)15(2)55-36/h6-9,11-13,15,22,30-32,36,41,43,45-47,51H,10H2,1-5H3,(H,40,50)/t15-,22+,30+,31-,32+,36-,37-,38+/m0/s1
InChIKeyZNLSXTGZKFEXEY-GNGINGJGSA-N
MW759.72 g/mol
LogP0.61
Rot. Bonds7

About (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide

(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide (PubChem CID 56600199) has the molecular formula C38H37N3O14 and a molecular weight of 759.72 g/mol. Its IUPAC name is (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide.

Molecular Properties

Compound Name(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide
PubChem CID56600199
Molecular FormulaC38H37N3O14
Molecular Weight759.72 g/mol
Exact Mass759.23
IUPAC Name(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](NC2=CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)Nc6cccnc6)c(O)c5[C@]3(O)C4=O)C2=O)O[C@H]1C
InChIInChI=1S/C38H37N3O14/c1-14-9-16-10-22(43)38(54-5)34(49)25-19(33(48)37(38,51)26(16)29(46)23(14)35(50)40-17-7-6-8-39-13-17)11-18-24(28(25)45)21(42)12-20(27(18)44)41-36-32(53-4)30(47)31(52-3)15(2)55-36/h6-9,11-13,15,22,30-32,36,41,43,45-47,51H,10H2,1-5H3,(H,40,50)/t15-,22+,30+,31-,32+,36-,37-,38+/m0/s1
InChIKeyZNLSXTGZKFEXEY-GNGINGJGSA-N
XLogP0.61
TPSA260.37 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.72
LogP ≤ 50.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The IUPAC name of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide (CID 56600199) is (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide.
What is the SMILES notation for (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The canonical SMILES for (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide is CO[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](NC2=CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)Nc6cccnc6)c(O)c5[C@]3(O)C4=O)C2=O)O[C@H]1C.
What is the InChIKey of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The InChIKey is ZNLSXTGZKFEXEY-GNGINGJGSA-N. The full InChI is InChI=1S/C38H37N3O14/c1-14-9-16-10-22(43)38(54-5)34(49)25-19(33(48)37(38,51)26(16)29(46)23(14)35(50)40-17-7-6-8-39-13-17)11-18-24(28(25)45)21(42)12-20(27(18)44)41-36-32(53-4)30(47)31(52-3)15(2)55-36/h6-9,11-13,15,22,30-32,36,41,43,45-47,51H,10H2,1-5H3,(H,40,50)/t15-,22+,30+,31-,32+,36-,37-,38+/m0/s1.
What are the key properties of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide has a molecular weight of 759.72 g/mol, XLogP of 0.61, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-pyridin-3-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide is sourced from PubChem (CID 56600199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).