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

C36H40N2O14 — CID 67121419

IUPAC(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)C(NC2=CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)NC(C)C)c(O)c5[C@]3(O)C4=O)C2=O)O[C@H]1C
InChIInChI=1S/C36H40N2O14/c1-12(2)37-33(47)21-13(3)8-15-9-20(40)36(51-7)32(46)23-17(31(45)35(36,48)24(15)27(21)43)10-16-22(26(23)42)19(39)11-18(25(16)41)38-34-30(50-6)28(44)29(49-5)14(4)52-34/h8,10-12,14,20,28-30,34,38,40,42-44,48H,9H2,1-7H3,(H,37,47)/t14-,20+,28+,29-,30+,34?,35-,36+/m0/s1
InChIKeyPDIQTHZSLANJKP-WOIDAJPSSA-N
MW724.72 g/mol
LogP0.10
Rot. Bonds7

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

(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide (PubChem CID 67121419) has the molecular formula C36H40N2O14 and a molecular weight of 724.72 g/mol. Its IUPAC name is (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide.

Molecular Properties

Compound Name(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide
PubChem CID67121419
Molecular FormulaC36H40N2O14
Molecular Weight724.72 g/mol
Exact Mass724.25
IUPAC Name(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](OC)C(NC2=CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)NC(C)C)c(O)c5[C@]3(O)C4=O)C2=O)O[C@H]1C
InChIInChI=1S/C36H40N2O14/c1-12(2)37-33(47)21-13(3)8-15-9-20(40)36(51-7)32(46)23-17(31(45)35(36,48)24(15)27(21)43)10-16-22(26(23)42)19(39)11-18(25(16)41)38-34-30(50-6)28(44)29(49-5)14(4)52-34/h8,10-12,14,20,28-30,34,38,40,42-44,48H,9H2,1-7H3,(H,37,47)/t14-,20+,28+,29-,30+,34?,35-,36+/m0/s1
InChIKeyPDIQTHZSLANJKP-WOIDAJPSSA-N
XLogP0.10
TPSA247.48 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.72
LogP ≤ 50.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-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-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The IUPAC name of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide (CID 67121419) is (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide.
What is the SMILES notation for (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The canonical SMILES for (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide is CO[C@@H]1[C@@H](O)[C@@H](OC)C(NC2=CC(=O)c3c(cc4c(c3O)C(=O)[C@]3(OC)[C@H](O)Cc5cc(C)c(C(=O)NC(C)C)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,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The InChIKey is PDIQTHZSLANJKP-WOIDAJPSSA-N. The full InChI is InChI=1S/C36H40N2O14/c1-12(2)37-33(47)21-13(3)8-15-9-20(40)36(51-7)32(46)23-17(31(45)35(36,48)24(15)27(21)43)10-16-22(26(23)42)19(39)11-18(25(16)41)38-34-30(50-6)28(44)29(49-5)14(4)52-34/h8,10-12,14,20,28-30,34,38,40,42-44,48H,9H2,1-7H3,(H,37,47)/t14-,20+,28+,29-,30+,34?,35-,36+/m0/s1.
What are the key properties of (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
(6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide has a molecular weight of 724.72 g/mol, XLogP of 0.10, 7 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS,14aR)-1,6,8,14a-tetrahydroxy-11-[[(3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]amino]-6a-methoxy-3-methyl-7,9,12,14-tetraoxo-N-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide is sourced from PubChem (CID 67121419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).