(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

C39H46O7 — CID 123592779

IUPAC(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
SMILESC=C(Cc1ccc(-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)cc1)CC(C)(C)C
InChIInChI=1S/C39H46O7/c1-20(2)30-32(42)28(22(4)40)34(44)39(46)35(45)31-33(43)29-26(18-37(31,8)19-38(30,39)9)25(14-15-27(29)41)24-12-10-23(11-13-24)16-21(3)17-36(5,6)7/h10-15,20,28,30-31,41,46H,3,16-19H2,1-2,4-9H3/t28?,30?,31?,37-,38-,39+/m1/s1
InChIKeyLAJJIVSQQHCTEA-CZHPUPTFSA-N
MW626.79 g/mol
LogP6.29
Rot. Bonds6

About (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

(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 (PubChem CID 123592779) has the molecular formula C39H46O7 and a molecular weight of 626.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123592779
Molecular FormulaC39H46O7
Molecular Weight626.79 g/mol
Exact Mass626.32
IUPAC Name(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
SMILESC=C(Cc1ccc(-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)cc1)CC(C)(C)C
InChIInChI=1S/C39H46O7/c1-20(2)30-32(42)28(22(4)40)34(44)39(46)35(45)31-33(43)29-26(18-37(31,8)19-38(30,39)9)25(14-15-27(29)41)24-12-10-23(11-13-24)16-21(3)17-36(5,6)7/h10-15,20,28,30-31,41,46H,3,16-19H2,1-2,4-9H3/t28?,30?,31?,37-,38-,39+/m1/s1
InChIKeyLAJJIVSQQHCTEA-CZHPUPTFSA-N
XLogP6.29
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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-pentylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
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CID 123363142
(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
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(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
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(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
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(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
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(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
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CID 123443995
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(Cc1ccc(-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)cc1)CC(C)(C)C.
What is the InChIKey of (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?
The InChIKey is LAJJIVSQQHCTEA-CZHPUPTFSA-N. The full InChI is InChI=1S/C39H46O7/c1-20(2)30-32(42)28(22(4)40)34(44)39(46)35(45)31-33(43)29-26(18-37(31,8)19-38(30,39)9)25(14-15-27(29)41)24-12-10-23(11-13-24)16-21(3)17-36(5,6)7/h10-15,20,28,30-31,41,46H,3,16-19H2,1-2,4-9H3/t28?,30?,31?,37-,38-,39+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 626.79 g/mol, XLogP of 6.29, 6 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-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 is sourced from PubChem (CID 123592779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).