(4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C34H42O9 — CID 123643548

IUPAC(4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)C(C(C)C)[C@@]2(C)[C@H](O)[C@]3(C)C(C(=O)c4c(O)ccc(/C=C/C(=O)CC(C)(C)C)c4[C@H]3C)C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C34H42O9/c1-15(2)24-26(38)22(17(4)35)28(40)34(43)29(41)25-27(39)23-20(37)13-11-18(10-12-19(36)14-31(5,6)7)21(23)16(3)32(25,8)30(42)33(24,34)9/h10-13,15-16,22,24-25,30,37,42-43H,14H2,1-9H3/b12-10+/t16-,22?,24?,25?,30-,32+,33+,34+/m1/s1
InChIKeyPEKPYYIDMQZUNQ-ZWMXJLPGSA-N
MW594.70 g/mol
LogP3.64
Rot. Bonds5

About (4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

(4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123643548) has the molecular formula C34H42O9 and a molecular weight of 594.70 g/mol. Its IUPAC name is (4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name(4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
PubChem CID123643548
Molecular FormulaC34H42O9
Molecular Weight594.70 g/mol
Exact Mass594.28
IUPAC Name(4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)C(C(C)C)[C@@]2(C)[C@H](O)[C@]3(C)C(C(=O)c4c(O)ccc(/C=C/C(=O)CC(C)(C)C)c4[C@H]3C)C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C34H42O9/c1-15(2)24-26(38)22(17(4)35)28(40)34(43)29(41)25-27(39)23-20(37)13-11-18(10-12-19(36)14-31(5,6)7)21(23)16(3)32(25,8)30(42)33(24,34)9/h10-13,15-16,22,24-25,30,37,42-43H,14H2,1-9H3/b12-10+/t16-,22?,24?,25?,30-,32+,33+,34+/m1/s1
InChIKeyPEKPYYIDMQZUNQ-ZWMXJLPGSA-N
XLogP3.64
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone with MolForge

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Related Compounds

(4aS,5R,5aS,6R,12aR)-2-acetyl-5,10,12a-trihydroxy-4a,5a,6-trimethyl-9-phenyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123243077
(4aS,5R,5aS,6R,12aR)-2-acetyl-9-cyclopenta-1,3-dien-1-yl-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123941244
(4aR,5R,5aR,6S,12aR)-2-acetyl-7-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a,6-trimethyl-5-(2-oxobutyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123258749
prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate
CID 123169424
(4aS,5R,5aS,6R,12aR)-2-acetyl-5,10,12a-trihydroxy-4a,5a-dimethyl-6-(3-phenylpropyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123581276
(4aR,5R,5aR,6S,12aR)-2-acetyl-5-(2,7-dioxooctyl)-10,12a-dihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123272297
(4S,4aR,5S,5aR,6S,12aS)-4,7-bis(dimethylamino)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91437538
(4aR,5aR,12aR)-2-acetyl-7-[4-(4,4-dimethyl-2-methylidenepentyl)phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123592779
(4aR,5R,5aS,6S,12aR)-2-acetyl-6-(2-cyclopentylprop-2-enyl)-10,12a-dihydroxy-4a,5,5a-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123527137
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[(E)-2-methylhex-1-enyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123434267
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[(Z)-5-oxohex-2-en-2-yl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123776330
(4aR,5R,5aR,6S,12aR)-2-acetyl-6-(2-cyclopentylethyl)-10,12a-dihydroxy-4a,5a-dimethyl-5-(2-oxopentyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123652127

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The IUPAC name of (4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123643548) is (4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.
What is the SMILES notation for (4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The canonical SMILES for (4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is CC(=O)C1C(=O)C(C(C)C)[C@@]2(C)[C@H](O)[C@]3(C)C(C(=O)c4c(O)ccc(/C=C/C(=O)CC(C)(C)C)c4[C@H]3C)C(=O)[C@@]2(O)C1=O.
What is the InChIKey of (4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The InChIKey is PEKPYYIDMQZUNQ-ZWMXJLPGSA-N. The full InChI is InChI=1S/C34H42O9/c1-15(2)24-26(38)22(17(4)35)28(40)34(43)29(41)25-27(39)23-20(37)13-11-18(10-12-19(36)14-31(5,6)7)21(23)16(3)32(25,8)30(42)33(24,34)9/h10-13,15-16,22,24-25,30,37,42-43H,14H2,1-9H3/b12-10+/t16-,22?,24?,25?,30-,32+,33+,34+/m1/s1.
What are the key properties of (4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
(4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone has a molecular weight of 594.70 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123643548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).