(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

C29H34O9 — CID 122679876

IUPAC(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
SMILESCC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc(C(C)=O)c4[C@@H](C)[C@]3(C)[C@@H](O)[C@]2(C)CC1=O
InChIInChI=1S/C29H34O9/c1-11-17-14(12(2)30)9-15(26(4,5)6)21(33)19(17)22(34)20-24(36)29(38)23(35)18(13(3)31)16(32)10-27(29,7)25(37)28(11,20)8/h9,11,25,33-35,37-38H,10H2,1-8H3/t11-,25+,27+,28+,29+/m1/s1
InChIKeyLENBXLAXFFRFLE-COUSOCOGSA-N
MW526.58 g/mol
LogP3.34
Rot. Bonds2

About (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

(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 (PubChem CID 122679876) has the molecular formula C29H34O9 and a molecular weight of 526.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122679876
Molecular FormulaC29H34O9
Molecular Weight526.58 g/mol
Exact Mass526.22
IUPAC Name(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
SMILESCC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc(C(C)=O)c4[C@@H](C)[C@]3(C)[C@@H](O)[C@]2(C)CC1=O
InChIInChI=1S/C29H34O9/c1-11-17-14(12(2)30)9-15(26(4,5)6)21(33)19(17)22(34)20-24(36)29(38)23(35)18(13(3)31)16(32)10-27(29,7)25(37)28(11,20)8/h9,11,25,33-35,37-38H,10H2,1-8H3/t11-,25+,27+,28+,29+/m1/s1
InChIKeyLENBXLAXFFRFLE-COUSOCOGSA-N
XLogP3.34
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc(C(C)=O)c4[C@@H](C)[C@]3(C)[C@@H](O)[C@]2(C)CC1=O.
What is the InChIKey of (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?
The InChIKey is LENBXLAXFFRFLE-COUSOCOGSA-N. The full InChI is InChI=1S/C29H34O9/c1-11-17-14(12(2)30)9-15(26(4,5)6)21(33)19(17)22(34)20-24(36)29(38)23(35)18(13(3)31)16(32)10-27(29,7)25(37)28(11,20)8/h9,11,25,33-35,37-38H,10H2,1-8H3/t11-,25+,27+,28+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.58 g/mol, XLogP of 3.34, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122679876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).