(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

C37H48O8 — CID 123258749

IUPAC(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
SMILESCCC(=O)C[C@@H]1[C@]2(C)C(C(=O)c3c(O)ccc(CCC4CCCC4)c3[C@H]2C)C(=O)[C@@]2(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]12C
InChIInChI=1S/C37H48O8/c1-8-23(39)17-25-35(6)19(4)26-22(14-13-21-11-9-10-12-21)15-16-24(40)28(26)32(42)30(35)34(44)37(45)33(43)27(20(5)38)31(41)29(18(2)3)36(25,37)7/h15-16,18-19,21,25,27,29-30,40,45H,8-14,17H2,1-7H3/t19-,25-,27?,29?,30?,35-,36-,37+/m1/s1
InChIKeyCVQFQAVXUHKRIS-IQEZEAAOSA-N
MW620.78 g/mol
LogP5.37
Rot. Bonds8

About (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

(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 (PubChem CID 123258749) has the molecular formula C37H48O8 and a molecular weight of 620.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123258749
Molecular FormulaC37H48O8
Molecular Weight620.78 g/mol
Exact Mass620.33
IUPAC Name(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
SMILESCCC(=O)C[C@@H]1[C@]2(C)C(C(=O)c3c(O)ccc(CCC4CCCC4)c3[C@H]2C)C(=O)[C@@]2(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]12C
InChIInChI=1S/C37H48O8/c1-8-23(39)17-25-35(6)19(4)26-22(14-13-21-11-9-10-12-21)15-16-24(40)28(26)32(42)30(35)34(44)37(45)33(43)27(20(5)38)31(41)29(18(2)3)36(25,37)7/h15-16,18-19,21,25,27,29-30,40,45H,8-14,17H2,1-7H3/t19-,25-,27?,29?,30?,35-,36-,37+/m1/s1
InChIKeyCVQFQAVXUHKRIS-IQEZEAAOSA-N
XLogP5.37
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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
(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
(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
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
(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-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
(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
(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
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)C[C@@H]1[C@]2(C)C(C(=O)c3c(O)ccc(CCC4CCCC4)c3[C@H]2C)C(=O)[C@@]2(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]12C.
What is the InChIKey of (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?
The InChIKey is CVQFQAVXUHKRIS-IQEZEAAOSA-N. The full InChI is InChI=1S/C37H48O8/c1-8-23(39)17-25-35(6)19(4)26-22(14-13-21-11-9-10-12-21)15-16-24(40)28(26)32(42)30(35)34(44)37(45)33(43)27(20(5)38)31(41)29(18(2)3)36(25,37)7/h15-16,18-19,21,25,27,29-30,40,45H,8-14,17H2,1-7H3/t19-,25-,27?,29?,30?,35-,36-,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 620.78 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123258749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).