(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C33H36O7 — CID 123443995

IUPAC(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESCC=CC1=CC=C(c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)C(C(C)C)C(=O)C(C(C)=O)C(=O)[C@]4(O)C(=O)C2C3=O)C1
InChIInChI=1S/C33H36O7/c1-7-8-18-9-10-19(13-18)20-11-12-22(35)24-21(20)14-31(5)15-32(6)25(16(2)3)27(36)23(17(4)34)29(38)33(32,40)30(39)26(31)28(24)37/h7-12,16,23,25-26,35,40H,13-15H2,1-6H3/t23?,25?,26?,31-,32-,33+/m1/s1
InChIKeyLTWIBYRGIPAMRH-YEQWBUIHSA-N
MW544.64 g/mol
LogP4.38
Rot. Bonds4

About (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123443995) has the molecular formula C33H36O7 and a molecular weight of 544.64 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
PubChem CID123443995
Molecular FormulaC33H36O7
Molecular Weight544.64 g/mol
Exact Mass544.25
IUPAC Name(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
SMILESCC=CC1=CC=C(c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)C(C(C)C)C(=O)C(C(C)=O)C(=O)[C@]4(O)C(=O)C2C3=O)C1
InChIInChI=1S/C33H36O7/c1-7-8-18-9-10-19(13-18)20-11-12-22(35)24-21(20)14-31(5)15-32(6)25(16(2)3)27(36)23(17(4)34)29(38)33(32,40)30(39)26(31)28(24)37/h7-12,16,23,25-26,35,40H,13-15H2,1-6H3/t23?,25?,26?,31-,32-,33+/m1/s1
InChIKeyLTWIBYRGIPAMRH-YEQWBUIHSA-N
XLogP4.38
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone with MolForge

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Related Compounds

(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[4-(5-methyl-2-oxohexyl)phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123196303
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[4-(2-methylpropyl)naphthalen-1-yl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123766650
(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,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-(4-pentylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123243119
(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-7-(3-ethyl-4-propylphenyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123211888
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-[(E)-3-methylidenepent-1-enyl]phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123266248
(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,5aR,12aR)-2-acetyl-7-[2-ethyl-5-(4-methylpentyl)phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123208994
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-7-[3-(3-methoxy-2-oxopropyl)phenyl]-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123281884
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-7-[3-(oxan-4-ylmethyl)phenyl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123307603
(4aR,5aR,12aR)-2-acetyl-7-[4-[(4-but-1-en-2-ylcyclohexyl)methyl]phenyl]-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123363142

Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The IUPAC name of (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123443995) is (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.
What is the SMILES notation for (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The canonical SMILES for (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is CC=CC1=CC=C(c2ccc(O)c3c2C[C@]2(C)C[C@]4(C)C(C(C)C)C(=O)C(C(C)=O)C(=O)[C@]4(O)C(=O)C2C3=O)C1.
What is the InChIKey of (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
The InChIKey is LTWIBYRGIPAMRH-YEQWBUIHSA-N. The full InChI is InChI=1S/C33H36O7/c1-7-8-18-9-10-19(13-18)20-11-12-22(35)24-21(20)14-31(5)15-32(6)25(16(2)3)27(36)23(17(4)34)29(38)33(32,40)30(39)26(31)28(24)37/h7-12,16,23,25-26,35,40H,13-15H2,1-6H3/t23?,25?,26?,31-,32-,33+/m1/s1.
What are the key properties of (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone has a molecular weight of 544.64 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-7-(4-prop-1-enylcyclopenta-1,3-dien-1-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123443995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).