(4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione

C29H30O7 — CID 118015895

IUPAC(4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)ccc(CCc5ccc(C)cc5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C29H30O7/c1-14-3-5-16(6-4-14)7-8-17-9-10-21(31)25-20(17)12-18-11-19-13-22(32)23(15(2)30)27(34)29(19,36)28(35)24(18)26(25)33/h3-6,9-10,18-19,24,28,31,34-36H,7-8,11-13H2,1-2H3/t18-,19+,24?,28?,29-/m1/s1
InChIKeyBQUSJKUCHZFKCH-PYZZDKQBSA-N
MW490.55 g/mol
LogP2.94
Rot. Bonds4

About (4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione

(4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione (PubChem CID 118015895) has the molecular formula C29H30O7 and a molecular weight of 490.55 g/mol. Its IUPAC name is (4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione.

Molecular Properties

Compound Name(4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione
PubChem CID118015895
Molecular FormulaC29H30O7
Molecular Weight490.55 g/mol
Exact Mass490.20
IUPAC Name(4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)ccc(CCc5ccc(C)cc5)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C29H30O7/c1-14-3-5-16(6-4-14)7-8-17-9-10-21(31)25-20(17)12-18-11-19-13-22(32)23(15(2)30)27(34)29(19,36)28(35)24(18)26(25)33/h3-6,9-10,18-19,24,28,31,34-36H,7-8,11-13H2,1-2H3/t18-,19+,24?,28?,29-/m1/s1
InChIKeyBQUSJKUCHZFKCH-PYZZDKQBSA-N
XLogP2.94
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione?
The IUPAC name of (4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione (CID 118015895) is (4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione.
What is the SMILES notation for (4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione?
The canonical SMILES for (4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione is CC(=O)C1=C(O)[C@@]2(O)C(O)C3C(=O)c4c(O)ccc(CCc5ccc(C)cc5)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione?
The InChIKey is BQUSJKUCHZFKCH-PYZZDKQBSA-N. The full InChI is InChI=1S/C29H30O7/c1-14-3-5-16(6-4-14)7-8-17-9-10-21(31)25-20(17)12-18-11-19-13-22(32)23(15(2)30)27(34)29(19,36)28(35)24(18)26(25)33/h3-6,9-10,18-19,24,28,31,34-36H,7-8,11-13H2,1-2H3/t18-,19+,24?,28?,29-/m1/s1.
What are the key properties of (4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione?
(4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione has a molecular weight of 490.55 g/mol, XLogP of 2.94, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR,12aS)-3-acetyl-4,4a,5,7-tetrahydroxy-10-[2-(4-methylphenyl)ethyl]-5,5a,11,11a,12,12a-hexahydro-1H-tetracene-2,6-dione is sourced from PubChem (CID 118015895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).