(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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 58041592

IUPAC(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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](C)OC(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)C(CO)[C@@H]1O
InChIInChI=1S/C38H37N3O14/c1-14-8-16-9-23(44)38(54-4)34(50)26-19(33(49)37(38,52)27(16)31(48)24(14)35(51)40-17-6-5-7-39-12-17)10-18-25(30(26)47)22(43)11-21(28(18)45)41-36-20(13-42)29(46)32(53-3)15(2)55-36/h5-8,10-12,15,20,23,29,32,36,41-42,44,46-48,52H,9,13H2,1-4H3,(H,40,51)/t15-,20?,23+,29-,32-,36?,37-,38+/m0/s1
InChIKeyXQRUNJVYMOCGMF-DIPMKDELSA-N
MW759.72 g/mol
LogP0.20
Rot. Bonds7

About (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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 58041592) 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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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 CID58041592
Molecular FormulaC38H37N3O14
Molecular Weight759.72 g/mol
Exact Mass759.23
IUPAC Name(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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](C)OC(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)C(CO)[C@@H]1O
InChIInChI=1S/C38H37N3O14/c1-14-8-16-9-23(44)38(54-4)34(50)26-19(33(49)37(38,52)27(16)31(48)24(14)35(51)40-17-6-5-7-39-12-17)10-18-25(30(26)47)22(43)11-21(28(18)45)41-36-20(13-42)29(46)32(53-3)15(2)55-36/h5-8,10-12,15,20,23,29,32,36,41-42,44,46-48,52H,9,13H2,1-4H3,(H,40,51)/t15-,20?,23+,29-,32-,36?,37-,38+/m0/s1
InChIKeyXQRUNJVYMOCGMF-DIPMKDELSA-N
XLogP0.20
TPSA271.37 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.72
LogP ≤ 50.20
H-Bond Donors ≤ 58
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'}

Analyze (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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 58041592) is (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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](C)OC(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)C(CO)[C@@H]1O.
What is the InChIKey of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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 XQRUNJVYMOCGMF-DIPMKDELSA-N. The full InChI is InChI=1S/C38H37N3O14/c1-14-8-16-9-23(44)38(54-4)34(50)26-19(33(49)37(38,52)27(16)31(48)24(14)35(51)40-17-6-5-7-39-12-17)10-18-25(30(26)47)22(43)11-21(28(18)45)41-36-20(13-42)29(46)32(53-3)15(2)55-36/h5-8,10-12,15,20,23,29,32,36,41-42,44,46-48,52H,9,13H2,1-4H3,(H,40,51)/t15-,20?,23+,29-,32-,36?,37-,38+/m0/s1.
What are the key properties of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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 0.20, 7 rotatable bonds, 8 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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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 58041592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).