(4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C27H31NO6 — CID 122680506

IUPAC(4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESC=C(N)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C(\C)CCCC)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C27H31NO6/c1-4-5-6-13(2)9-15-7-8-19(29)23-18(15)11-16-10-17-12-20(30)21(14(3)28)25(32)27(17,34)26(33)22(16)24(23)31/h7-9,16-17,29,31-32,34H,3-6,10-12,28H2,1-2H3/b13-9+/t16-,17+,27-/m1/s1
InChIKeyLYTZJQUDRNPJMK-RVYGKMHFSA-N
MW465.55 g/mol
LogP4.00
Rot. Bonds5

About (4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 122680506) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is (4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
PubChem CID122680506
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name(4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESC=C(N)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C(\C)CCCC)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C27H31NO6/c1-4-5-6-13(2)9-15-7-8-19(29)23-18(15)11-16-10-17-12-20(30)21(14(3)28)25(32)27(17,34)26(33)22(16)24(23)31/h7-9,16-17,29,31-32,34H,3-6,10-12,28H2,1-2H3/b13-9+/t16-,17+,27-/m1/s1
InChIKeyLYTZJQUDRNPJMK-RVYGKMHFSA-N
XLogP4.00
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione with MolForge

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Related Compounds

(5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 88958214
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[(E)-4-methyl-3-oxopent-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505507
(4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 159936133
2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
CID 118015219
(4aS,5aR,12aR)-7-[(E)-2-(4-chlorophenyl)ethenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505455
(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680006
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505490
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
7-(acetamidomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722586
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2-oxobutylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505959
(12aR)-7-[[ethyl(formyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59653953
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045

Frequently Asked Questions

What is the IUPAC name of (4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The IUPAC name of (4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 122680506) is (4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The canonical SMILES for (4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is C=C(N)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C(\C)CCCC)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The InChIKey is LYTZJQUDRNPJMK-RVYGKMHFSA-N. The full InChI is InChI=1S/C27H31NO6/c1-4-5-6-13(2)9-15-7-8-19(29)23-18(15)11-16-10-17-12-20(30)21(14(3)28)25(32)27(17,34)26(33)22(16)24(23)31/h7-9,16-17,29,31-32,34H,3-6,10-12,28H2,1-2H3/b13-9+/t16-,17+,27-/m1/s1.
What are the key properties of (4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
(4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 465.55 g/mol, XLogP of 4.00, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 122680506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).