(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-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide

C36H40N2O14 — CID 58041570

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-propan-2-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)NC(C)C)c(O)c5[C@]3(O)C4=O)C2=O)C(CO)[C@@H]1O
InChIInChI=1S/C36H40N2O14/c1-12(2)37-33(48)22-13(3)7-15-8-21(41)36(51-6)32(47)24-17(31(46)35(36,49)25(15)29(22)45)9-16-23(28(24)44)20(40)10-19(26(16)42)38-34-18(11-39)27(43)30(50-5)14(4)52-34/h7,9-10,12,14,18,21,27,30,34,38-39,41,43-45,49H,8,11H2,1-6H3,(H,37,48)/t14-,18?,21+,27-,30-,34?,35-,36+/m0/s1
InChIKeyUCCQOCIFHAGLLY-LSQWSUFVSA-N
MW724.72 g/mol
LogP-0.30
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-propan-2-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-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide (PubChem CID 58041570) 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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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 CID58041570
Molecular FormulaC36H40N2O14
Molecular Weight724.72 g/mol
Exact Mass724.25
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-propan-2-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)NC(C)C)c(O)c5[C@]3(O)C4=O)C2=O)C(CO)[C@@H]1O
InChIInChI=1S/C36H40N2O14/c1-12(2)37-33(48)22-13(3)7-15-8-21(41)36(51-6)32(47)24-17(31(46)35(36,49)25(15)29(22)45)9-16-23(28(24)44)20(40)10-19(26(16)42)38-34-18(11-39)27(43)30(50-5)14(4)52-34/h7,9-10,12,14,18,21,27,30,34,38-39,41,43-45,49H,8,11H2,1-6H3,(H,37,48)/t14-,18?,21+,27-,30-,34?,35-,36+/m0/s1
InChIKeyUCCQOCIFHAGLLY-LSQWSUFVSA-N
XLogP-0.30
TPSA258.48 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.72
LogP ≤ 5-0.30
H-Bond Donors ≤ 58
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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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 58041570) 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-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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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](C)OC(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)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-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide?
The InChIKey is UCCQOCIFHAGLLY-LSQWSUFVSA-N. The full InChI is InChI=1S/C36H40N2O14/c1-12(2)37-33(48)22-13(3)7-15-8-21(41)36(51-6)32(47)24-17(31(46)35(36,49)25(15)29(22)45)9-16-23(28(24)44)20(40)10-19(26(16)42)38-34-18(11-39)27(43)30(50-5)14(4)52-34/h7,9-10,12,14,18,21,27,30,34,38-39,41,43-45,49H,8,11H2,1-6H3,(H,37,48)/t14-,18?,21+,27-,30-,34?,35-,36+/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-propan-2-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-propan-2-yl-5,6-dihydrobenzo[a]tetracene-2-carboxamide has a molecular weight of 724.72 g/mol, XLogP of -0.30, 7 rotatable bonds, 8 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-[[(4S,5R,6S)-4-hydroxy-3-(hydroxymethyl)-5-methoxy-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 58041570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).