[(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate

C27H23NO9 — CID 140502825

IUPAC[(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3[C@H](OC(=O)Cc3ccccc3)[C@H]2CC1=O
InChIInChI=1S/C27H23NO9/c28-26(35)21-17(30)11-15-23(37-18(31)9-12-5-2-1-3-6-12)14-10-13-7-4-8-16(29)19(13)22(32)20(14)24(33)27(15,36)25(21)34/h1-8,14-15,23,29,32,34,36H,9-11H2,(H2,28,35)/t14-,15-,23+,27+/m1/s1
InChIKeyMZXAQHWSGINFBY-LTKQAWPCSA-N
MW505.48 g/mol
LogP1.19
Rot. Bonds4

About [(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate

[(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate (PubChem CID 140502825) has the molecular formula C27H23NO9 and a molecular weight of 505.48 g/mol. Its IUPAC name is [(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate
PubChem CID140502825
Molecular FormulaC27H23NO9
Molecular Weight505.48 g/mol
Exact Mass505.14
IUPAC Name[(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate
SMILESNC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3[C@H](OC(=O)Cc3ccccc3)[C@H]2CC1=O
InChIInChI=1S/C27H23NO9/c28-26(35)21-17(30)11-15-23(37-18(31)9-12-5-2-1-3-6-12)14-10-13-7-4-8-16(29)19(13)22(32)20(14)24(33)27(15,36)25(21)34/h1-8,14-15,23,29,32,34,36H,9-11H2,(H2,28,35)/t14-,15-,23+,27+/m1/s1
InChIKeyMZXAQHWSGINFBY-LTKQAWPCSA-N
XLogP1.19
TPSA184.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate with MolForge

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Related Compounds

(2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate
CID 54698393
(12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67471428
(4aR,5S,5aS,12aR)-9-amino-5-(2-cyclobutyl-2-oxoethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140502824
methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate
CID 140505781
(4aR,5S,5aR,12aR)-9-(2-cyanoethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505822
(4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505892
1,6,6,10,11,12a-hexahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 163444848
(4aS,5aR,12aR)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229224
4-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 152692557
methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate
CID 177229324
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide chloride
CID 54719746
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54712662

Frequently Asked Questions

What is the IUPAC name of [(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate?
The IUPAC name of [(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate (CID 140502825) is [(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate.
What is the SMILES notation for [(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate?
The canonical SMILES for [(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3[C@H](OC(=O)Cc3ccccc3)[C@H]2CC1=O.
What is the InChIKey of [(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate?
The InChIKey is MZXAQHWSGINFBY-LTKQAWPCSA-N. The full InChI is InChI=1S/C27H23NO9/c28-26(35)21-17(30)11-15-23(37-18(31)9-12-5-2-1-3-6-12)14-10-13-7-4-8-16(29)19(13)22(32)20(14)24(33)27(15,36)25(21)34/h1-8,14-15,23,29,32,34,36H,9-11H2,(H2,28,35)/t14-,15-,23+,27+/m1/s1.
What are the key properties of [(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate?
[(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate has a molecular weight of 505.48 g/mol, XLogP of 1.19, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate is sourced from PubChem (CID 140502825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).