(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

C31H34O8 — CID 123941244

IUPAC(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
SMILESCC(=O)C1C(=O)C(C(C)C)[C@@]2(C)[C@H](O)[C@]3(C)C(C(=O)c4c(ccc(C5=CC=CC5)c4O)[C@H]3C)C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C31H34O8/c1-13(2)21-24(34)19(15(4)32)26(36)31(39)27(37)22-25(35)20-17(14(3)29(22,5)28(38)30(21,31)6)11-12-18(23(20)33)16-9-7-8-10-16/h7-9,11-14,19,21-22,28,33,38-39H,10H2,1-6H3/t14-,19?,21?,22?,28-,29+,30+,31+/m1/s1
InChIKeyIVVRRXCJJODYRH-QBDBVCJMSA-N
MW534.61 g/mol
LogP2.97
Rot. Bonds3

About (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

(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 (PubChem CID 123941244) has the molecular formula C31H34O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123941244
Molecular FormulaC31H34O8
Molecular Weight534.61 g/mol
Exact Mass534.23
IUPAC Name(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
SMILESCC(=O)C1C(=O)C(C(C)C)[C@@]2(C)[C@H](O)[C@]3(C)C(C(=O)c4c(ccc(C5=CC=CC5)c4O)[C@H]3C)C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C31H34O8/c1-13(2)21-24(34)19(15(4)32)26(36)31(39)27(37)22-25(35)20-17(14(3)29(22,5)28(38)30(21,31)6)11-12-18(23(20)33)16-9-7-8-10-16/h7-9,11-14,19,21-22,28,33,38-39H,10H2,1-6H3/t14-,19?,21?,22?,28-,29+,30+,31+/m1/s1
InChIKeyIVVRRXCJJODYRH-QBDBVCJMSA-N
XLogP2.97
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123486214
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-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
(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
(4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
CID 91036904
(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,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
(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
(4aR,5aR,12aR)-2-acetyl-9-(2,3-dihydro-1-benzofuran-6-yl)-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123808249
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-thiophen-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91443815

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C1C(=O)C(C(C)C)[C@@]2(C)[C@H](O)[C@]3(C)C(C(=O)c4c(ccc(C5=CC=CC5)c4O)[C@H]3C)C(=O)[C@@]2(O)C1=O.
What is the InChIKey of (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?
The InChIKey is IVVRRXCJJODYRH-QBDBVCJMSA-N. The full InChI is InChI=1S/C31H34O8/c1-13(2)21-24(34)19(15(4)32)26(36)31(39)27(37)22-25(35)20-17(14(3)29(22,5)28(38)30(21,31)6)11-12-18(23(20)33)16-9-7-8-10-16/h7-9,11-14,19,21-22,28,33,38-39H,10H2,1-6H3/t14-,19?,21?,22?,28-,29+,30+,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 534.61 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123941244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).