(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

C39H42O7 — CID 123766650

IUPAC(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
SMILESCC(=O)C1C(=O)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4c(-c5ccc(CC(C)C)c6ccccc56)ccc(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C39H42O7/c1-19(2)16-22-12-13-25(24-11-9-8-10-23(22)24)26-14-15-28(41)30-27(26)17-37(6)18-38(7)31(20(3)4)33(42)29(21(5)40)35(44)39(38,46)36(45)32(37)34(30)43/h8-15,19-20,29,31-32,41,46H,16-18H2,1-7H3/t29?,31?,32?,37-,38-,39+/m1/s1
InChIKeySZOLKZZCQXOWDR-NZRXDQMRSA-N
MW622.76 g/mol
LogP6.11
Rot. Bonds5

About (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

(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 (PubChem CID 123766650) has the molecular formula C39H42O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123766650
Molecular FormulaC39H42O7
Molecular Weight622.76 g/mol
Exact Mass622.29
IUPAC Name(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
SMILESCC(=O)C1C(=O)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4c(-c5ccc(CC(C)C)c6ccccc56)ccc(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C39H42O7/c1-19(2)16-22-12-13-25(24-11-9-8-10-23(22)24)26-14-15-28(41)30-27(26)17-37(6)18-38(7)31(20(3)4)33(42)29(21(5)40)35(44)39(38,46)36(45)32(37)34(30)43/h8-15,19-20,29,31-32,41,46H,16-18H2,1-7H3/t29?,31?,32?,37-,38-,39+/m1/s1
InChIKeySZOLKZZCQXOWDR-NZRXDQMRSA-N
XLogP6.11
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 56.11
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-7-[4-(2-methylpropyl)naphthalen-1-yl]-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-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-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-[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-[(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-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
(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-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-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-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-[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-7-[4-(2-methylpropyl)naphthalen-1-yl]-4-propan-2-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-7-[4-(2-methylpropyl)naphthalen-1-yl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123766650) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C1C(=O)C(C(C)C)[C@@]2(C)C[C@@]3(C)Cc4c(-c5ccc(CC(C)C)c6ccccc56)ccc(O)c4C(=O)C3C(=O)[C@@]2(O)C1=O.
What is the InChIKey of (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?
The InChIKey is SZOLKZZCQXOWDR-NZRXDQMRSA-N. The full InChI is InChI=1S/C39H42O7/c1-19(2)16-22-12-13-25(24-11-9-8-10-23(22)24)26-14-15-28(41)30-27(26)17-37(6)18-38(7)31(20(3)4)33(42)29(21(5)40)35(44)39(38,46)36(45)32(37)34(30)43/h8-15,19-20,29,31-32,41,46H,16-18H2,1-7H3/t29?,31?,32?,37-,38-,39+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.76 g/mol, XLogP of 6.11, 5 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-7-[4-(2-methylpropyl)naphthalen-1-yl]-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123766650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).