(2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C32H37NO9 — CID 90984542

IUPAC(2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCOc1ccc(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)cc1C=O
InChIInChI=1S/C32H37NO9/c1-14(2)23-26(37)22(29(33)40)27(38)32(41)28(39)24-25(36)21-18(11-30(24,3)13-31(23,32)4)17(7-8-19(21)35)15-6-9-20(42-5)16(10-15)12-34/h6-10,12,14,22-24,26,28,35,37,39,41H,11,13H2,1-5H3,(H2,33,40)/t22-,23+,24-,26?,28?,30-,31-,32+/m1/s1
InChIKeyLYEKZBYZQVSHTI-WKYDJEAJSA-N
MW579.65 g/mol
LogP2.06
Rot. Bonds5

About (2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90984542) has the molecular formula C32H37NO9 and a molecular weight of 579.65 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID90984542
Molecular FormulaC32H37NO9
Molecular Weight579.65 g/mol
Exact Mass579.25
IUPAC Name(2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCOc1ccc(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)cc1C=O
InChIInChI=1S/C32H37NO9/c1-14(2)23-26(37)22(29(33)40)27(38)32(41)28(39)24-25(36)21-18(11-30(24,3)13-31(23,32)4)17(7-8-19(21)35)15-6-9-20(42-5)16(10-15)12-34/h6-10,12,14,22-24,26,28,35,37,39,41H,11,13H2,1-5H3,(H2,33,40)/t22-,23+,24-,26?,28?,30-,31-,32+/m1/s1
InChIKeyLYEKZBYZQVSHTI-WKYDJEAJSA-N
XLogP2.06
TPSA184.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-(3,4,5-trimethoxyphenyl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91390057
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91108925
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-7-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenyl]-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91292503
(2R,4R,4aR,5aR,11aS,12aR)-7-[4-(tert-butylcarbamoylamino)phenyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91299969
2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride
CID 91311915
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-7-[4-[[(3-oxocyclohexa-1,5-dien-1-yl)methylamino]methyl]phenyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90897007
(2R,4R,4aR,5aR,11aS,12aR)-7-(2-ethylsulfanylphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90736205
(2R,4R,4aR,5aR,11aS,12aR)-7-(3,3-dimethylbutyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91444503
(4R,4aR,5aR,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 163795051
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[(4-methylphenyl)carbamoylamino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91304867
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-(3-methylbutanoylamino)-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91332662
(4R,4aR,5aR,12aR)-3,10,12,12a-tetrahydroxy-4a,5a,7,9-tetramethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 163611949

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90984542) is (2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is COc1ccc(-c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]4(O)C(O)[C@H]2C3=O)cc1C=O.
What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is LYEKZBYZQVSHTI-WKYDJEAJSA-N. The full InChI is InChI=1S/C32H37NO9/c1-14(2)23-26(37)22(29(33)40)27(38)32(41)28(39)24-25(36)21-18(11-30(24,3)13-31(23,32)4)17(7-8-19(21)35)15-6-9-20(42-5)16(10-15)12-34/h6-10,12,14,22-24,26,28,35,37,39,41H,11,13H2,1-5H3,(H2,33,40)/t22-,23+,24-,26?,28?,30-,31-,32+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 2.06, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90984542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).