(4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione

C29H28O5 — CID 122680403

IUPAC(4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
SMILESC=C(C)C1=C(C)C[C@@H]2C[C@@H]3Cc4c(-c5ccccc5)cc(C)c(O)c4C(O)=C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C29H28O5/c1-14(2)22-15(3)10-19-12-18-13-21-20(17-8-6-5-7-9-17)11-16(4)25(30)24(21)26(31)23(18)28(33)29(19,34)27(22)32/h5-9,11,18-19,30-31,34H,1,10,12-13H2,2-4H3/t18-,19-,29-/m1/s1
InChIKeyVPDNWGWNOZVXHF-VAVDGXSSSA-N
MW456.54 g/mol
LogP4.99
Rot. Bonds2

About (4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione

(4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione (PubChem CID 122680403) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is (4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione.

Molecular Properties

Compound Name(4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
PubChem CID122680403
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name(4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
SMILESC=C(C)C1=C(C)C[C@@H]2C[C@@H]3Cc4c(-c5ccccc5)cc(C)c(O)c4C(O)=C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C29H28O5/c1-14(2)22-15(3)10-19-12-18-13-21-20(17-8-6-5-7-9-17)11-16(4)25(30)24(21)26(31)23(18)28(33)29(19,34)27(22)32/h5-9,11,18-19,30-31,34H,1,10,12-13H2,2-4H3/t18-,19-,29-/m1/s1
InChIKeyVPDNWGWNOZVXHF-VAVDGXSSSA-N
XLogP4.99
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione with MolForge

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Related Compounds

(4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680454
(4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
CID 122680179
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
3-[8-carbamoyl-3-[(1,3-dioxoisoindol-2-yl)methyl]-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoic acid
CID 54722373
9-(aminomethyl)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722932
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-9-methyl-12-oxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 143709457
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(3-hydroxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722703
4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-phenyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680945
(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-9-(methoxymethyl)-1,12-dioxo-7-pyridin-2-yl-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 137301268
(4aS,5aR,12aR)-9-(aminomethyl)-1,10,11,12a-tetrahydroxy-7-(3-nitrophenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54720883
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135974528
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(4-methoxyphenyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxylic acid
CID 148675461

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
The IUPAC name of (4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione (CID 122680403) is (4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione.
What is the SMILES notation for (4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
The canonical SMILES for (4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione is C=C(C)C1=C(C)C[C@@H]2C[C@@H]3Cc4c(-c5ccccc5)cc(C)c(O)c4C(O)=C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
The InChIKey is VPDNWGWNOZVXHF-VAVDGXSSSA-N. The full InChI is InChI=1S/C29H28O5/c1-14(2)22-15(3)10-19-12-18-13-21-20(17-8-6-5-7-9-17)11-16(4)25(30)24(21)26(31)23(18)28(33)29(19,34)27(22)32/h5-9,11,18-19,30-31,34H,1,10,12-13H2,2-4H3/t18-,19-,29-/m1/s1.
What are the key properties of (4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
(4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione has a molecular weight of 456.54 g/mol, XLogP of 4.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione is sourced from PubChem (CID 122680403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).