(4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione

C29H34O6 — CID 122679887

IUPAC(4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione
SMILESC=C(CC)C[C@@H]1[C@]2(C)C(=C(O)c3c(O)cccc3[C@H]2C)C(=O)[C@@]2(O)C(=O)C(C(C)=O)=C(C)C[C@@]12C
InChIInChI=1S/C29H34O6/c1-8-14(2)12-20-27(6)13-15(3)21(17(5)30)25(33)29(27,35)26(34)23-24(32)22-18(10-9-11-19(22)31)16(4)28(20,23)7/h9-11,16,20,31-32,35H,2,8,12-13H2,1,3-7H3/t16-,20+,27+,28-,29+/m1/s1
InChIKeyDZNAKJSICAZBCB-XGIWHONRSA-N
MW478.59 g/mol
LogP4.96
Rot. Bonds4

About (4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione

(4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione (PubChem CID 122679887) has the molecular formula C29H34O6 and a molecular weight of 478.59 g/mol. Its IUPAC name is (4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione.

Molecular Properties

Compound Name(4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione
PubChem CID122679887
Molecular FormulaC29H34O6
Molecular Weight478.59 g/mol
Exact Mass478.24
IUPAC Name(4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione
SMILESC=C(CC)C[C@@H]1[C@]2(C)C(=C(O)c3c(O)cccc3[C@H]2C)C(=O)[C@@]2(O)C(=O)C(C(C)=O)=C(C)C[C@@]12C
InChIInChI=1S/C29H34O6/c1-8-14(2)12-20-27(6)13-15(3)21(17(5)30)25(33)29(27,35)26(34)23-24(32)22-18(10-9-11-19(22)31)16(4)28(20,23)7/h9-11,16,20,31-32,35H,2,8,12-13H2,1,3-7H3/t16-,20+,27+,28-,29+/m1/s1
InChIKeyDZNAKJSICAZBCB-XGIWHONRSA-N
XLogP4.96
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4aS,5S,5aR,6R,12aS)-2-acetyl-10-hydroxy-3,4a,5a,6,12,12a-hexamethyl-5-(2-phenylethyl)-5,6-dihydro-4H-tetracene-1,11-dione
CID 122679904
(4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione
CID 122679907
(4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione
CID 122680442
(4aS,11S,11aR,12S,12aS)-2,4a,5,7,11,11a,12a-heptamethyl-4,6-dimethylidene-12-(2-methylidenebutyl)-10-propan-2-yl-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
CID 162232111
(4aS,11aS,12S,12aS)-2,4a,5,7,11a,12a-hexamethyl-11-(5-methylhexyl)-4,6-dimethylidene-12-(2-methylidenebutyl)-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
CID 160612345
ethyl 3-(9-acetyl-1-hydroxy-5,5a,6,6a,8,10a,11-heptamethyl-10,12-dioxo-6,7-dihydro-5H-tetracen-2-yl)propanoate
CID 118015065
(4aR,11R,11aR,12S,12aR)-3-acetyl-4,4a,6,7-tetrahydroxy-11-methyl-12-(2-oxobut-3-enyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 58648171
2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate
CID 122680455
(4aR,11R,11aS,12S,12aS)-8-(2,4-dimethylidenehexyl)-4,4a,5,7,11,11a,12,12a-octamethyl-2,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
CID 161275085
(4aS,11R,11aS,12S,12aS)-11-[(4-but-1-en-2-ylphenyl)methyl]-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11,12-dihydro-1H-tetracene
CID 158359855
(4aS,11R,11aS,12S,12aS)-2,4a,5,7,11a,12,12a-heptamethyl-4,6-dimethylidene-3-prop-1-en-2-yl-11-[(4-prop-1-en-2-ylphenyl)methyl]-11,12-dihydro-1H-tetracene
CID 158549580
(4aS,11R,11aS,12R,12aS)-3,10-diacetyl-8-tert-butyl-4,4a,6,7,12-pentahydroxy-11,11a,12a-trimethyl-11,12-dihydro-1H-tetracene-2,5-dione
CID 122679876

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione?
The IUPAC name of (4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione (CID 122679887) is (4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione.
What is the SMILES notation for (4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione?
The canonical SMILES for (4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione is C=C(CC)C[C@@H]1[C@]2(C)C(=C(O)c3c(O)cccc3[C@H]2C)C(=O)[C@@]2(O)C(=O)C(C(C)=O)=C(C)C[C@@]12C.
What is the InChIKey of (4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione?
The InChIKey is DZNAKJSICAZBCB-XGIWHONRSA-N. The full InChI is InChI=1S/C29H34O6/c1-8-14(2)12-20-27(6)13-15(3)21(17(5)30)25(33)29(27,35)26(34)23-24(32)22-18(10-9-11-19(22)31)16(4)28(20,23)7/h9-11,16,20,31-32,35H,2,8,12-13H2,1,3-7H3/t16-,20+,27+,28-,29+/m1/s1.
What are the key properties of (4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione?
(4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione has a molecular weight of 478.59 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,5aR,6R,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a,6-tetramethyl-5-(2-methylidenebutyl)-5,6-dihydro-4H-tetracene-1,12-dione is sourced from PubChem (CID 122679887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).