(4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione

C22H24O7 — CID 159670304

IUPAC(4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione
SMILESCCC(O)=C1C(=O)C[C@@H]2C[C@@H]3Cc4c(C)ccc(O)c4C(O)=C3C(=O)[C@]2(O)C1O
InChIInChI=1S/C22H24O7/c1-3-13(23)18-15(25)8-11-6-10-7-12-9(2)4-5-14(24)17(12)19(26)16(10)20(27)22(11,29)21(18)28/h4-5,10-11,21,23-24,26,28-29H,3,6-8H2,1-2H3/t10-,11+,21?,22+/m1/s1
InChIKeyYOMDXQRVVLWJMM-UBQFIXNRSA-N
MW400.43 g/mol
LogP2.02
Rot. Bonds1

About (4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione

(4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione (PubChem CID 159670304) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione.

Molecular Properties

Compound Name(4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione
PubChem CID159670304
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione
SMILESCCC(O)=C1C(=O)C[C@@H]2C[C@@H]3Cc4c(C)ccc(O)c4C(O)=C3C(=O)[C@]2(O)C1O
InChIInChI=1S/C22H24O7/c1-3-13(23)18-15(25)8-11-6-10-7-12-9(2)4-5-14(24)17(12)19(26)16(10)20(27)22(11,29)21(18)28/h4-5,10-11,21,23-24,26,28-29H,3,6-8H2,1-2H3/t10-,11+,21?,22+/m1/s1
InChIKeyYOMDXQRVVLWJMM-UBQFIXNRSA-N
XLogP2.02
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione with MolForge

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Related Compounds

(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680006
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)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
3-[(2R,3S,4aR)-2,8,9-trihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide;propan-2-ol
CID 158551849
(4aR)-10-[(cyclopentylamino)methyl]-4,4a,6,7-tetrahydroxy-3-propanoyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 118018389
(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
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647867
(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
1-[8,9-dihydroxy-3-(2-hydroxyethyl)-5-methyl-1-oxo-3,4,4a,10-tetrahydro-2H-anthracen-2-yl]butane-1,3-dione
CID 118083422
ethyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-10-iodo-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
CID 58647968
7-(acetamidomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722586

Frequently Asked Questions

What is the IUPAC name of (4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione?
The IUPAC name of (4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione (CID 159670304) is (4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione.
What is the SMILES notation for (4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione?
The canonical SMILES for (4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione is CCC(O)=C1C(=O)C[C@@H]2C[C@@H]3Cc4c(C)ccc(O)c4C(O)=C3C(=O)[C@]2(O)C1O.
What is the InChIKey of (4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione?
The InChIKey is YOMDXQRVVLWJMM-UBQFIXNRSA-N. The full InChI is InChI=1S/C22H24O7/c1-3-13(23)18-15(25)8-11-6-10-7-12-9(2)4-5-14(24)17(12)19(26)16(10)20(27)22(11,29)21(18)28/h4-5,10-11,21,23-24,26,28-29H,3,6-8H2,1-2H3/t10-,11+,21?,22+/m1/s1.
What are the key properties of (4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione?
(4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione has a molecular weight of 400.43 g/mol, XLogP of 2.02, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11aR,12aS)-4,4a,6,7-tetrahydroxy-3-(1-hydroxypropylidene)-10-methyl-1,4,11,11a,12,12a-hexahydrotetracene-2,5-dione is sourced from PubChem (CID 159670304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).