(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide

C39H39N3O14 — CID 58041574

IUPAC(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](CO)C(NC2=CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)NCc6cccnc6)c(O)c5[C@]3(O)C4=O)C2=O)O[C@H]1C
InChIInChI=1S/C39H39N3O14/c1-15-8-18-9-24(45)39(55-4)35(51)27-20(34(50)38(39,53)28(18)32(49)25(15)36(52)41-13-17-6-5-7-40-12-17)10-19-26(31(27)48)23(44)11-22(29(19)46)42-37-21(14-43)30(47)33(54-3)16(2)56-37/h5-8,10-12,16,21,24,30,33,37,42-43,45,47-49,53H,9,13-14H2,1-4H3,(H,41,52)/t16-,21+,24+,30-,33-,37?,38-,39+/m0/s1
InChIKeyKBJVXZPYAHHXIP-CYUYTNTDSA-N
MW773.75 g/mol
LogP-0.12
Rot. Bonds8

About (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide

(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide (PubChem CID 58041574) has the molecular formula C39H39N3O14 and a molecular weight of 773.75 g/mol. Its IUPAC name is (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide.

Molecular Properties

Compound Name(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide
PubChem CID58041574
Molecular FormulaC39H39N3O14
Molecular Weight773.75 g/mol
Exact Mass773.24
IUPAC Name(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](CO)C(NC2=CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)NCc6cccnc6)c(O)c5[C@]3(O)C4=O)C2=O)O[C@H]1C
InChIInChI=1S/C39H39N3O14/c1-15-8-18-9-24(45)39(55-4)35(51)27-20(34(50)38(39,53)28(18)32(49)25(15)36(52)41-13-17-6-5-7-40-12-17)10-19-26(31(27)48)23(44)11-22(29(19)46)42-37-21(14-43)30(47)33(54-3)16(2)56-37/h5-8,10-12,16,21,24,30,33,37,42-43,45,47-49,53H,9,13-14H2,1-4H3,(H,41,52)/t16-,21+,24+,30-,33-,37?,38-,39+/m0/s1
InChIKeyKBJVXZPYAHHXIP-CYUYTNTDSA-N
XLogP-0.12
TPSA271.37 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.75
LogP ≤ 5-0.12
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-[[(3R,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-ylmethyl)-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-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The IUPAC name of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide (CID 58041574) is (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide.
What is the SMILES notation for (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The canonical SMILES for (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide is CO[C@@H]1[C@@H](O)[C@@H](CO)C(NC2=CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)NCc6cccnc6)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-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The InChIKey is KBJVXZPYAHHXIP-CYUYTNTDSA-N. The full InChI is InChI=1S/C39H39N3O14/c1-15-8-18-9-24(45)39(55-4)35(51)27-20(34(50)38(39,53)28(18)32(49)25(15)36(52)41-13-17-6-5-7-40-12-17)10-19-26(31(27)48)23(44)11-22(29(19)46)42-37-21(14-43)30(47)33(54-3)16(2)56-37/h5-8,10-12,16,21,24,30,33,37,42-43,45,47-49,53H,9,13-14H2,1-4H3,(H,41,52)/t16-,21+,24+,30-,33-,37?,38-,39+/m0/s1.
What are the key properties of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide has a molecular weight of 773.75 g/mol, XLogP of -0.12, 8 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-[[(3R,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-ylmethyl)-5,6-dihydrobenzo[a]tetracene-2-carboxamide is sourced from PubChem (CID 58041574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).